MMsINC Database Search


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MMsINC code: MMs03272481

Type: Neutral
Formula: C₁₁H₁₈O₂

SMILES:

O1C(CCC1=O)(CC\C=C\CC)C

InChI:

InChI=1/C11H18O2/c1-3-4-5-6-8-11(2)9-7-10(12)13-11/h4-5H,3,6-9H2,1-2H3/b5-4+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9461 kcal/mol

Physical Properties
Molecular Weight: 182.263 g/mol	logS: -2.61089	SlogP: 2.8285	Reactive groups: 0

Topological Properties
Globularity: 0.087094	Sterimol/B1: 3.20698	Sterimol/B2: 3.29635	Sterimol/B3: 3.39812
Sterimol/B4: 4.99814	Sterimol/L: 13.2121

Surface and Volume Properties
Accessible surface: 426.445	Positive charged surface: 288.31	Negative charged surface: 138.134	Volume: 200.875
Hydrophobic surface: 307.289	Hydrophilic surface: 119.156

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.