MMsINC Database Search


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MMsINC code: MMs02215026

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C(=O)Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2294 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.03433	SlogP: 3.14309	Reactive groups: 0

Topological Properties
Globularity: 0.0821003	Sterimol/B1: 2.73136	Sterimol/B2: 3.30478	Sterimol/B3: 4.70442
Sterimol/B4: 4.71169	Sterimol/L: 14.9733

Surface and Volume Properties
Accessible surface: 473.048	Positive charged surface: 280.285	Negative charged surface: 192.763	Volume: 233.875
Hydrophobic surface: 443.689	Hydrophilic surface: 29.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.