MMsINC Database Search


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MMsINC code: MMs02215018

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O(C(C(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C15H14O2/c1-12(17-14-10-6-3-7-11-14)15(16)13-8-4-2-5-9-13/h2-12H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8969 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.86172	SlogP: 3.3368	Reactive groups: 0

Topological Properties
Globularity: 0.0710998	Sterimol/B1: 2.14753	Sterimol/B2: 4.01568	Sterimol/B3: 4.23119
Sterimol/B4: 4.70455	Sterimol/L: 14.409

Surface and Volume Properties
Accessible surface: 458.701	Positive charged surface: 243.777	Negative charged surface: 214.924	Volume: 232.125
Hydrophobic surface: 400.902	Hydrophilic surface: 57.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.