MMsINC Database Search


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MMsINC code: MMs02375399

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O(C(=O)C)c1cc(ccc1)CC

InChI:

InChI=1/C10H12O2/c1-3-9-5-4-6-10(7-9)12-8(2)11/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8286 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -2.72754	SlogP: 2.17427	Reactive groups: 0

Topological Properties
Globularity: 0.0743662	Sterimol/B1: 2.22973	Sterimol/B2: 2.3322	Sterimol/B3: 3.55582
Sterimol/B4: 6.49783	Sterimol/L: 11.2854

Surface and Volume Properties
Accessible surface: 384.278	Positive charged surface: 232.247	Negative charged surface: 152.031	Volume: 172.875
Hydrophobic surface: 319.834	Hydrophilic surface: 64.444

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.