MMsINC Database Search


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MMsINC code: MMs02579425

Type: Neutral
Formula: C₂₇H₂₄O₄

SMILES:

O1c2c(cccc2)C(=O)C(OCC(=O)c2ccccc2)=C1c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.537 kcal/mol

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -8.75373	SlogP: 5.8275	Reactive groups: 1

Topological Properties
Globularity: 0.112542	Sterimol/B1: 2.03467	Sterimol/B2: 3.76725	Sterimol/B3: 4.32154
Sterimol/B4: 12.398	Sterimol/L: 16.116

Surface and Volume Properties
Accessible surface: 703.171	Positive charged surface: 402.273	Negative charged surface: 300.897	Volume: 405.875
Hydrophobic surface: 588.474	Hydrophilic surface: 114.697

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.