MMsINC Database Search


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MMsINC code: MMs02216943

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C(=O)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.248 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.59598	SlogP: 3.08607	Reactive groups: 0

Topological Properties
Globularity: 0.0527498	Sterimol/B1: 3.48407	Sterimol/B2: 3.61704	Sterimol/B3: 3.62043
Sterimol/B4: 4.26181	Sterimol/L: 16.4615

Surface and Volume Properties
Accessible surface: 484.95	Positive charged surface: 274.108	Negative charged surface: 210.842	Volume: 232.875
Hydrophobic surface: 446.567	Hydrophilic surface: 38.383

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.