MMsINC Database Search


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MMsINC code: MMs02437960

Type: Neutral
Formula: C₁₁H₁₆O

SMILES:

O=C1CCCC(C)=C1CCC=C

InChI:

InChI=1/C11H16O/c1-3-4-7-10-9(2)6-5-8-11(10)12/h3H,1,4-8H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8081 kcal/mol

Physical Properties
Molecular Weight: 164.248 g/mol	logS: -2.39602	SlogP: 3.0221	Reactive groups: 1

Topological Properties
Globularity: 0.0987835	Sterimol/B1: 2.25322	Sterimol/B2: 2.71073	Sterimol/B3: 3.30967
Sterimol/B4: 6.45795	Sterimol/L: 12.4724

Surface and Volume Properties
Accessible surface: 386.164	Positive charged surface: 250.805	Negative charged surface: 135.359	Volume: 184.5
Hydrophobic surface: 300.044	Hydrophilic surface: 86.12

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.