MMsINC Database Search


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MMsINC code: MMs00023956

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C(=O)Cc1ccccc1C)C

InChI:

InChI=1/C10H12O2/c1-8-5-3-4-6-9(8)7-10(11)12-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0315 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.302	SlogP: 1.71049	Reactive groups: 1

Topological Properties
Globularity: 0.119574	Sterimol/B1: 2.27173	Sterimol/B2: 3.04496	Sterimol/B3: 3.08314
Sterimol/B4: 6.20476	Sterimol/L: 12.1434

Surface and Volume Properties
Accessible surface: 373.931	Positive charged surface: 251	Negative charged surface: 122.931	Volume: 172.625
Hydrophobic surface: 340.04	Hydrophilic surface: 33.891

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.