MMsINC Database Search


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MMsINC code: MMs02138020

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O1CC(C(O)c2c1cccc2)c1ccccc1

InChI:

InChI=1/C15H14O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-9,13,15-16H,10H2/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5343 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.05905	SlogP: 2.9917	Reactive groups: 0

Topological Properties
Globularity: 0.102084	Sterimol/B1: 3.54468	Sterimol/B2: 3.67456	Sterimol/B3: 4.05197
Sterimol/B4: 4.31443	Sterimol/L: 14.2002

Surface and Volume Properties
Accessible surface: 438.247	Positive charged surface: 256.759	Negative charged surface: 181.487	Volume: 226
Hydrophobic surface: 394.23	Hydrophilic surface: 44.017

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

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.