MMsINC Database Search


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MMsINC code: MMs00623249

Type: Ionized
Formula: C₁₅H₁₈NO₄-

SMILES:

O(CC(=O)[O-])c1ccc(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C15H19NO4/c17-14(18)10-20-13-8-6-12(7-9-13)16-15(19)11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,16,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3325 kcal/mol

Physical Properties
Molecular Weight: 276.312 g/mol	logS: -3.74816	SlogP: 1.3341	Reactive groups: 0

Topological Properties
Globularity: 0.0319024	Sterimol/B1: 2.52762	Sterimol/B2: 2.89451	Sterimol/B3: 3.43544
Sterimol/B4: 4.91597	Sterimol/L: 17.925

Surface and Volume Properties
Accessible surface: 532.914	Positive charged surface: 334.248	Negative charged surface: 198.666	Volume: 265.75
Hydrophobic surface: 392.647	Hydrophilic surface: 140.267

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00623248
CHEMBRIDGE-ZINC00461930