MMsINC Database Search


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MMsINC code: MMs02276132

Type: Ionized
Formula: C₁₀H₁₈NO₄-

SMILES:

O=C([O-])C([NH3+])C(CCCCC)CC(=O)[O-]

InChI:

InChI=1/C10H19NO4/c1-2-3-4-5-7(6-8(12)13)9(11)10(14)15/h7,9H,2-6,11H2,1H3,(H,12,13)(H,14,15)/p-1/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.9525 kcal/mol

Physical Properties
Molecular Weight: 216.257 g/mol	logS: -2.11643	SlogP: -2.3167	Reactive groups: 0

Topological Properties
Globularity: 0.0621567	Sterimol/B1: 2.79378	Sterimol/B2: 3.07912	Sterimol/B3: 4.6598
Sterimol/B4: 5.65044	Sterimol/L: 13.3064

Surface and Volume Properties
Accessible surface: 436.181	Positive charged surface: 284.763	Negative charged surface: 151.418	Volume: 209.625
Hydrophobic surface: 216.552	Hydrophilic surface: 219.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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:

MMs02276131
NCID-ZINC01631060