MMsINC Database Search


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MMsINC code: MMs01472688

Type: Neutral
Formula: C₂₄H₂₁NO₅

SMILES:

O1c2cc(OCC(=O)c3cc(n(c3C)-c3ccc(OC)cc3)C)ccc2C=CC1=O

InChI:

InChI=1/C24H21NO5/c1-15-12-21(16(2)25(15)18-6-9-19(28-3)10-7-18)22(26)14-29-20-8-4-17-5-11-24(27)30-23(17)13-20/h4-13H,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.968 kcal/mol

Physical Properties
Molecular Weight: 403.434 g/mol	logS: -5.75888	SlogP: 4.29664	Reactive groups: 0

Topological Properties
Globularity: 0.0175843	Sterimol/B1: 2.10953	Sterimol/B2: 2.90291	Sterimol/B3: 3.79988
Sterimol/B4: 6.97651	Sterimol/L: 23.2021

Surface and Volume Properties
Accessible surface: 685.512	Positive charged surface: 409.695	Negative charged surface: 275.818	Volume: 385.5
Hydrophobic surface: 566.663	Hydrophilic surface: 118.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.