MMsINC Database Search


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MMsINC code: MMs01419048

Type: Neutral
Formula: C₁₇H₁₄NO₃-

SMILES:

O=C1N(C)C(Cc2c1ccc(c2)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H15NO3/c1-18-15(11-5-3-2-4-6-11)10-13-9-12(17(20)21)7-8-14(13)16(18)19/h2-9,15H,10H2,1H3,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9402 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -3.60664	SlogP: 1.51497	Reactive groups: 0

Topological Properties
Globularity: 0.080424	Sterimol/B1: 2.51285	Sterimol/B2: 3.71865	Sterimol/B3: 3.79934
Sterimol/B4: 7.3721	Sterimol/L: 15.5174

Surface and Volume Properties
Accessible surface: 487.412	Positive charged surface: 271.809	Negative charged surface: 215.602	Volume: 268.25
Hydrophobic surface: 363.286	Hydrophilic surface: 124.126

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs01419049
ENAMINE-ZINC03399280