MMsINC Database Search


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MMsINC code: MMs02355466

Type: Ionized
Formula: C₁₅H₁₈NO₃-

SMILES:

O=C(NC1CCCCC1CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H19NO3/c17-14(18)10-12-8-4-5-9-13(12)16-15(19)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,16,19)(H,17,18)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7321 kcal/mol

Physical Properties
Molecular Weight: 260.313 g/mol	logS: -3.01492	SlogP: 1.1152	Reactive groups: 0

Topological Properties
Globularity: 0.180057	Sterimol/B1: 3.21929	Sterimol/B2: 5.03769	Sterimol/B3: 5.0553
Sterimol/B4: 5.52324	Sterimol/L: 13.5482

Surface and Volume Properties
Accessible surface: 490.154	Positive charged surface: 283.543	Negative charged surface: 206.61	Volume: 259.25
Hydrophobic surface: 367.528	Hydrophilic surface: 122.626

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02355465
NCID-ZINC01732843