MMsINC Database Search


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MMsINC code: MMs03547296

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

OC1C=Cc2c(ccc3c2cccc3)C1O

InChI:

InChI=1/C14H12O2/c15-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)16/h1-8,13-16H/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9244 kcal/mol

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

Topological Properties
Globularity: 0.0797699	Sterimol/B1: 3.49501	Sterimol/B2: 3.55109	Sterimol/B3: 3.7472
Sterimol/B4: 4.79773	Sterimol/L: 12.0423

Surface and Volume Properties
Accessible surface: 411.735	Positive charged surface: 235.699	Negative charged surface: 164.965	Volume: 206.25
Hydrophobic surface: 305.758	Hydrophilic surface: 105.977

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.