MMsINC Database Search


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MMsINC code: MMs02775064

Type: Ionized
Formula: C₁₇H₁₆NO₃-

SMILES:

O=C(Nc1c(cccc1C)C(=O)[O-])c1cc(C)c(cc1)C

InChI:

InChI=1/C17H17NO3/c1-10-7-8-13(9-12(10)3)16(19)18-15-11(2)5-4-6-14(15)17(20)21/h4-9H,1-3H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0702 kcal/mol

Physical Properties
Molecular Weight: 282.319 g/mol	logS: -4.69303	SlogP: 2.22766	Reactive groups: 0

Topological Properties
Globularity: 0.045243	Sterimol/B1: 2.10158	Sterimol/B2: 2.30929	Sterimol/B3: 4.0204
Sterimol/B4: 7.7889	Sterimol/L: 15.3345

Surface and Volume Properties
Accessible surface: 512.859	Positive charged surface: 281.753	Negative charged surface: 231.106	Volume: 277.875
Hydrophobic surface: 418.918	Hydrophilic surface: 93.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02775063
PUBCHEM-ZINC01124563