MMsINC Database Search


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MMsINC code: MMs00446368

Type: Ionized
Formula: C₁₉H₁₈NO₃-

SMILES:

O=C1CC(Cc2nc(C)c(C(=O)[O-])c(c12)-c1ccccc1)(C)C

InChI:

InChI=1/C19H19NO3/c1-11-15(18(22)23)16(12-7-5-4-6-8-12)17-13(20-11)9-19(2,3)10-14(17)21/h4-8H,9-10H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4946 kcal/mol

Physical Properties
Molecular Weight: 308.357 g/mol	logS: -4.85219	SlogP: 2.57559	Reactive groups: 0

Topological Properties
Globularity: 0.139442	Sterimol/B1: 2.04223	Sterimol/B2: 3.52334	Sterimol/B3: 3.71307
Sterimol/B4: 8.77182	Sterimol/L: 13.3358

Surface and Volume Properties
Accessible surface: 524.878	Positive charged surface: 316.426	Negative charged surface: 208.178	Volume: 301.5
Hydrophobic surface: 397.85	Hydrophilic surface: 127.028

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00446367
AURORAFEINCHEMIE-ZINC00269424