MMsINC Database Search


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MMsINC code: MMs02840944

Type: Ionized
Formula: C₁₇H₁₄NO₃-

SMILES:

o1c2c(nc1-c1ccc(cc1)C)cc(cc2)C(C(=O)[O-])C

InChI:

InChI=1/C17H15NO3/c1-10-3-5-12(6-4-10)16-18-14-9-13(11(2)17(19)20)7-8-15(14)21-16/h3-9,11H,1-2H3,(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0674 kcal/mol

Physical Properties
Molecular Weight: 280.303 g/mol	logS: -5.66756	SlogP: 2.65662	Reactive groups: 0

Topological Properties
Globularity: 0.0276382	Sterimol/B1: 3.51882	Sterimol/B2: 3.58711	Sterimol/B3: 4.22184
Sterimol/B4: 4.56173	Sterimol/L: 16.8975

Surface and Volume Properties
Accessible surface: 529.377	Positive charged surface: 290.65	Negative charged surface: 238.727	Volume: 267.625
Hydrophobic surface: 392.075	Hydrophilic surface: 137.302

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

search links for this molecule:

Parent related molecule:

MMs02840943
PUBCHEM-ZINC01998526