MMsINC Database Search


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MMsINC code: MMs00446510

Type: Neutral
Formula: C₁₄H₁₂O₂

SMILES:

OC1c2c(-c3c(cccc3)C1O)cccc2

InChI:

InChI=1/C14H12O2/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)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)=69.9974 kcal/mol

Physical Properties
Molecular Weight: 212.248 g/mol	logS: -3.50214	SlogP: 2.625	Reactive groups: 0

Topological Properties
Globularity: 0.113839	Sterimol/B1: 2.44955	Sterimol/B2: 3.34267	Sterimol/B3: 3.91604
Sterimol/B4: 5.97654	Sterimol/L: 12.1262

Surface and Volume Properties
Accessible surface: 404.682	Positive charged surface: 227.638	Negative charged surface: 169.132	Volume: 206.875
Hydrophobic surface: 316.154	Hydrophilic surface: 88.528

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.