MMsINC Database Search


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MMsINC code: MMs02900412

Type: Ionized
Formula: C₁₂H₁₇O₃-

SMILES:

O=C1CCC(CC(=O)[O-])C1C\C=C/CC

InChI:

InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.33 kcal/mol

Physical Properties
Molecular Weight: 209.265 g/mol	logS: -1.97611	SlogP: 1.078	Reactive groups: 0

Topological Properties
Globularity: 0.0919984	Sterimol/B1: 2.83678	Sterimol/B2: 3.4676	Sterimol/B3: 4.9425
Sterimol/B4: 5.65535	Sterimol/L: 12.036

Surface and Volume Properties
Accessible surface: 435.757	Positive charged surface: 271.634	Negative charged surface: 164.123	Volume: 214.625
Hydrophobic surface: 269.469	Hydrophilic surface: 166.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02900409
PUBCHEM-ZINC02555640