MMsINC Database Search


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MMsINC code: MMs00073260

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O=C(N1Cc2c(CC1C(=O)[O-])cccc2)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO3/c1-12-6-8-13(9-7-12)17(20)19-11-15-5-3-2-4-14(15)10-16(19)18(21)22/h2-9,16H,10-11H2,1H3,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7383 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -4.107	SlogP: 1.57839	Reactive groups: 0

Topological Properties
Globularity: 0.103248	Sterimol/B1: 3.48984	Sterimol/B2: 3.95039	Sterimol/B3: 4.44506
Sterimol/B4: 6.91166	Sterimol/L: 14.6392

Surface and Volume Properties
Accessible surface: 520.353	Positive charged surface: 279.003	Negative charged surface: 241.35	Volume: 285
Hydrophobic surface: 421.781	Hydrophilic surface: 98.572

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:

MMs00073259
ASINEX-ZINC00090589