MMsINC Database Search


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MMsINC code: MMs00370108

Type: Ionized
Formula: C₁₁H₁₇O₄-

SMILES:

OC(=O)CC1(CCC(CC1)C)CC(=O)[O-]

InChI:

InChI=1/C11H18O4/c1-8-2-4-11(5-3-8,6-9(12)13)7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6673 kcal/mol

Physical Properties
Molecular Weight: 213.253 g/mol	logS: -2.79756	SlogP: 0.7976	Reactive groups: 0

Topological Properties
Globularity: 0.24015	Sterimol/B1: 2.9993	Sterimol/B2: 3.79984	Sterimol/B3: 4.02786
Sterimol/B4: 4.66126	Sterimol/L: 11.3404

Surface and Volume Properties
Accessible surface: 408.037	Positive charged surface: 261.577	Negative charged surface: 146.46	Volume: 207.25
Hydrophobic surface: 224.682	Hydrophilic surface: 183.355

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

search links for this molecule:

Parent related molecule:

MMs00370107
ASINEX-ZINC04759609