MMsINC Database Search


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MMsINC code: MMs02565630

Type: Neutral
Formula: C₂₇H₂₆O₃

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCc2ccccc2)=C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C27H26O3/c1-18-10-15-22-23(16-18)30-25(20-11-13-21(14-12-20)27(2,3)4)26(24(22)28)29-17-19-8-6-5-7-9-19/h5-16H,17H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.04 kcal/mol

Physical Properties
Molecular Weight: 398.502 g/mol	logS: -8.8963	SlogP: 6.71962	Reactive groups: 1

Topological Properties
Globularity: 0.0500795	Sterimol/B1: 3.42142	Sterimol/B2: 3.64811	Sterimol/B3: 3.80126
Sterimol/B4: 10.0568	Sterimol/L: 16.9779

Surface and Volume Properties
Accessible surface: 670.46	Positive charged surface: 405.864	Negative charged surface: 264.596	Volume: 406.75
Hydrophobic surface: 580.994	Hydrophilic surface: 89.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.