MMsINC Database Search


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MMsINC code: MMs00610317

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C(=O)c1ccccc1)c1cccc(C)c1C

InChI:

InChI=1/C15H14O2/c1-11-7-6-10-14(12(11)2)17-15(16)13-8-4-3-5-9-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.445 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -4.13333	SlogP: 3.52264	Reactive groups: 0

Topological Properties
Globularity: 0.0877323	Sterimol/B1: 2.40033	Sterimol/B2: 3.67786	Sterimol/B3: 3.85888
Sterimol/B4: 6.08906	Sterimol/L: 14.2897

Surface and Volume Properties
Accessible surface: 454.325	Positive charged surface: 252.605	Negative charged surface: 201.72	Volume: 232.125
Hydrophobic surface: 430.51	Hydrophilic surface: 23.815

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.