MMsINC Database Search


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MMsINC code: MMs02486005

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O(C)C1=CC=C2C(=CC1=O)C(N(C)C)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C22H27NO5/c1-23(2)16-9-7-13-11-19(26-4)21(27-5)22(28-6)20(13)14-8-10-18(25-3)17(24)12-15(14)16/h8,10-12,16H,7,9H2,1-6H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=193.259 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -3.89635	SlogP: 3.01157	Reactive groups: 1

Topological Properties
Globularity: 0.211282	Sterimol/B1: 2.23619	Sterimol/B2: 3.78488	Sterimol/B3: 4.99544
Sterimol/B4: 9.89198	Sterimol/L: 15.5769

Surface and Volume Properties
Accessible surface: 630.324	Positive charged surface: 536.432	Negative charged surface: 93.8914	Volume: 374
Hydrophobic surface: 567.643	Hydrophilic surface: 62.681

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02486006
NCID-ZINC05689282