MMsINC Database Search


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MMsINC code: MMs03547318

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

OC1C=Cc2c(c3c(cc2)cccc3)C1O

InChI:

InChI=1/C14H12O2/c15-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)14(12)16/h1-8,12,14-16H/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1446 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.45946	SlogP: 2.3564	Reactive groups: 0

Topological Properties
Globularity: 0.0887757	Sterimol/B1: 3.50658	Sterimol/B2: 3.58229	Sterimol/B3: 3.60318
Sterimol/B4: 5.44484	Sterimol/L: 12.006

Surface and Volume Properties
Accessible surface: 409.134	Positive charged surface: 233.343	Negative charged surface: 164.72	Volume: 210
Hydrophobic surface: 307.193	Hydrophilic surface: 101.941

Pharmacophoric Properties
Hydrogen bond donors: 2	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.