MMsINC Database Search


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MMsINC code: MMs00106829

Type: Ionized
Formula: C₁₅H₁₆NO₃-

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C15H17NO3/c17-14-13-10(5-4-8-12(13)15(18)19)9-16(14)11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5241 kcal/mol

Physical Properties
Molecular Weight: 258.297 g/mol	logS: -3.24841	SlogP: 1.605	Reactive groups: 0

Topological Properties
Globularity: 0.101745	Sterimol/B1: 3.31851	Sterimol/B2: 3.65563	Sterimol/B3: 3.65564
Sterimol/B4: 5.95576	Sterimol/L: 13.7987

Surface and Volume Properties
Accessible surface: 470.465	Positive charged surface: 294.442	Negative charged surface: 176.023	Volume: 246.5
Hydrophobic surface: 359.773	Hydrophilic surface: 110.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00106828
ASINEX-ZINC00279419