MMsINC Database Search


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MMsINC code: MMs03264727

Type: Ionized
Formula: C₂₃H₁₆NO₃-

SMILES:

O1c2c(cccc2)C(c2c1cccc2)c1c2c(n(c1)CC(=O)[O-])cccc2

InChI:

InChI=1/C23H17NO3/c25-22(26)14-24-13-18(15-7-1-4-10-19(15)24)23-16-8-2-5-11-20(16)27-21-12-6-3-9-17(21)23/h1-13,23H,14H2,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8236 kcal/mol

Physical Properties
Molecular Weight: 354.385 g/mol	logS: -5.81942	SlogP: 3.9435	Reactive groups: 0

Topological Properties
Globularity: 0.334196	Sterimol/B1: 2.45653	Sterimol/B2: 4.88931	Sterimol/B3: 7.13876
Sterimol/B4: 7.48316	Sterimol/L: 13.0237

Surface and Volume Properties
Accessible surface: 582.954	Positive charged surface: 296.066	Negative charged surface: 286.063	Volume: 338.25
Hydrophobic surface: 496.76	Hydrophilic surface: 86.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs03264726
PUBCHEM-ZINC05422323