MMsINC Database Search


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MMsINC code: MMs02617925

Type: Ionized
Formula: C₁₈H₁₆NO₃-

SMILES:

O=C1N(Cc2ccccc2)C(CC1)(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H17NO3/c20-16-11-12-18(17(21)22,15-9-5-2-6-10-15)19(16)13-14-7-3-1-4-8-14/h1-10H,11-13H2,(H,21,22)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1343 kcal/mol

Physical Properties
Molecular Weight: 294.33 g/mol	logS: -3.68174	SlogP: 2.0323	Reactive groups: 0

Topological Properties
Globularity: 0.174417	Sterimol/B1: 3.54326	Sterimol/B2: 4.16959	Sterimol/B3: 4.40965
Sterimol/B4: 5.2846	Sterimol/L: 14.8386

Surface and Volume Properties
Accessible surface: 501.614	Positive charged surface: 263.869	Negative charged surface: 237.745	Volume: 288.625
Hydrophobic surface: 415.678	Hydrophilic surface: 85.936

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:

MMs02617924
PHARMEK-ZINC00525775