MMsINC Database Search


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MMsINC code: MMs02137761

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)CO

InChI:

InChI=1/C14H12O2/c15-9-12-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14/h1-8,12,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2322 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.40878	SlogP: 2.9165	Reactive groups: 0

Topological Properties
Globularity: 0.0872241	Sterimol/B1: 2.22208	Sterimol/B2: 3.84144	Sterimol/B3: 4.60301
Sterimol/B4: 4.70812	Sterimol/L: 12.0287

Surface and Volume Properties
Accessible surface: 414.053	Positive charged surface: 253.593	Negative charged surface: 160.461	Volume: 210.375
Hydrophobic surface: 371.071	Hydrophilic surface: 42.982

Pharmacophoric Properties
Hydrogen bond donors: 1	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.