MMsINC Database Search


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MMsINC code: MMs02667762

Type: Neutral
Formula: C₁₅H₁₄O₂

SMILES:

O1c2c(CC(O)C1c1ccccc1)cccc2

InChI:

InChI=1/C15H14O2/c16-13-10-12-8-4-5-9-14(12)17-15(13)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)=66.4848 kcal/mol

Physical Properties
Molecular Weight: 226.275 g/mol	logS: -3.18449	SlogP: 2.81917	Reactive groups: 0

Topological Properties
Globularity: 0.0734945	Sterimol/B1: 2.98256	Sterimol/B2: 3.37866	Sterimol/B3: 3.50874
Sterimol/B4: 5.2494	Sterimol/L: 14.0957

Surface and Volume Properties
Accessible surface: 445.206	Positive charged surface: 267.24	Negative charged surface: 177.966	Volume: 228
Hydrophobic surface: 402.663	Hydrophilic surface: 42.543

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.