MMsINC Database Search


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MMsINC code: MMs02579411

Type: Neutral
Formula: C₂₇H₂₄O₄

SMILES:

O1c2c(cccc2)C(=O)C(OCC(=O)c2ccc(cc2)C(C)C)=C1c1ccc(cc1)C

InChI:

InChI=1/C27H24O4/c1-17(2)19-12-14-20(15-13-19)23(28)16-30-27-25(29)22-6-4-5-7-24(22)31-26(27)21-10-8-18(3)9-11-21/h4-15,17H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.949 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -8.71243	SlogP: 5.96182	Reactive groups: 1

Topological Properties
Globularity: 0.0883072	Sterimol/B1: 2.20507	Sterimol/B2: 3.51773	Sterimol/B3: 4.78848
Sterimol/B4: 11.8632	Sterimol/L: 18.2237

Surface and Volume Properties
Accessible surface: 720.193	Positive charged surface: 423.529	Negative charged surface: 296.664	Volume: 410.25
Hydrophobic surface: 614.457	Hydrophilic surface: 105.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.