MMsINC Database Search


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MMsINC code: MMs02393545

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

O1c2cc(C)c(cc2CCC1=O)C

InChI:

InChI=1/C11H12O2/c1-7-5-9-3-4-11(12)13-10(9)6-8(7)2/h5-6H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6385 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -3.15641	SlogP: 2.15501	Reactive groups: 0

Topological Properties
Globularity: 0.0475328	Sterimol/B1: 2.43711	Sterimol/B2: 2.61092	Sterimol/B3: 3.00634
Sterimol/B4: 5.60889	Sterimol/L: 10.9693

Surface and Volume Properties
Accessible surface: 373.308	Positive charged surface: 221.777	Negative charged surface: 151.531	Volume: 177.125
Hydrophobic surface: 308.885	Hydrophilic surface: 64.423

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.