MMsINC Database Search


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MMsINC code: MMs01061591

Type: Ionized
Formula: C₁₉H₁₆NO₃-

SMILES:

O=C1N(C)C(C(=O)[O-])=C(c2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H17NO3/c1-11-8-9-13(10-12(11)2)16-14-6-4-5-7-15(14)18(21)20(3)17(16)19(22)23/h4-10H,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)=85.9756 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -5.10041	SlogP: 1.71563	Reactive groups: 0

Topological Properties
Globularity: 0.131658	Sterimol/B1: 3.4382	Sterimol/B2: 5.09641	Sterimol/B3: 5.20238
Sterimol/B4: 5.64729	Sterimol/L: 13.5716

Surface and Volume Properties
Accessible surface: 529.81	Positive charged surface: 307.373	Negative charged surface: 222.438	Volume: 297
Hydrophobic surface: 429.714	Hydrophilic surface: 100.096

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

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Parent related molecule:

MMs01061590
CHEMDIV-ZINC06916985