MMsINC Database Search


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MMsINC code: MMs02329111

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

OC(=O)CCc1ccccc1CC

InChI:

InChI=1/C11H14O2/c1-2-9-5-3-4-6-10(9)7-8-11(12)13/h3-6H,2,7-8H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1869 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.28681	SlogP: 2.26614	Reactive groups: 0

Topological Properties
Globularity: 0.136341	Sterimol/B1: 2.30935	Sterimol/B2: 2.45029	Sterimol/B3: 3.56417
Sterimol/B4: 7.09629	Sterimol/L: 12.1236

Surface and Volume Properties
Accessible surface: 389.725	Positive charged surface: 234.849	Negative charged surface: 154.876	Volume: 185
Hydrophobic surface: 268.763	Hydrophilic surface: 120.962

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02329112
NCID-ZINC01698840