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NCID-ZINC05832079

MMsINC code: MMs02503820

Type: Neutral
Formula: C₂₄H₂₅NO₅

SMILES:

O1c2c(cccc2)C(O)=C(C(C(C(=O)C)CN2CCOCC2)c2ccccc2)C1=O

InChI:

InChI=1/C24H25NO5/c1-16(26)19(15-25-11-13-29-14-12-25)21(17-7-3-2-4-8-17)22-23(27)18-9-5-6-10-20(18)30-24(22)28/h2-10,19,21,27H,11-15H2,1H3/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.229 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -4.44316	SlogP: 3.1959	Reactive groups: 0

Topological Properties
Globularity: 0.257273	Sterimol/B1: 3.79079	Sterimol/B2: 4.4139	Sterimol/B3: 5.3437
Sterimol/B4: 8.75304	Sterimol/L: 13.1244

Surface and Volume Properties
Accessible surface: 633.476	Positive charged surface: 404.307	Negative charged surface: 229.169	Volume: 385.75
Hydrophobic surface: 532.435	Hydrophilic surface: 101.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02503821
NCID-ZINC05832079