MMsINC Database Search


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MMsINC code: MMs03366145

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

OC1(Cc2c(cccc2)C1O)C

InChI:

InChI=1/C10H12O2/c1-10(12)6-7-4-2-3-5-8(7)9(10)11/h2-5,9,11-12H,6H2,1H3/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1013 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.46444	SlogP: 1.12257	Reactive groups: 0

Topological Properties
Globularity: 0.192872	Sterimol/B1: 2.12218	Sterimol/B2: 3.7203	Sterimol/B3: 4.27329
Sterimol/B4: 4.53192	Sterimol/L: 10.1683

Surface and Volume Properties
Accessible surface: 354.623	Positive charged surface: 226.375	Negative charged surface: 128.249	Volume: 166.875
Hydrophobic surface: 250.92	Hydrophilic surface: 103.703

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.