MMsINC Database Search


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MMsINC code: MMs02475641

Type: Ionized
Formula: C₁₀H₁₅O₃-

SMILES:

OC(\C=C\C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C10H16O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h6-9,11H,1-5H2,(H,12,13)/p-1/b7-6+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.23307 kcal/mol

Physical Properties
Molecular Weight: 183.227 g/mol	logS: -2.32448	SlogP: 0.2337	Reactive groups: 0

Topological Properties
Globularity: 0.107656	Sterimol/B1: 2.7506	Sterimol/B2: 3.34305	Sterimol/B3: 3.44699
Sterimol/B4: 4.97576	Sterimol/L: 12.3977

Surface and Volume Properties
Accessible surface: 394.424	Positive charged surface: 265.085	Negative charged surface: 129.339	Volume: 185.625
Hydrophobic surface: 245.355	Hydrophilic surface: 149.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02475640
NCID-ZINC05566758