MMsINC Database Search


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MMsINC code: MMs00790651

Type: Ionized
Formula: C₂₄H₁₈NO₄-

SMILES:

O=C(CCC(=O)Nc1ccc(cc1)C(=O)[O-])c1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C24H19NO4/c26-22(11-12-23(27)25-19-8-5-15(6-9-19)24(28)29)17-7-10-21-18(14-17)13-16-3-1-2-4-20(16)21/h1-10,14H,11-13H2,(H,25,27)(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3559 kcal/mol

Physical Properties
Molecular Weight: 384.411 g/mol	logS: -6.57717	SlogP: 3.22287	Reactive groups: 0

Topological Properties
Globularity: 0.00285787	Sterimol/B1: 2.38896	Sterimol/B2: 2.39108	Sterimol/B3: 3.73185
Sterimol/B4: 4.78389	Sterimol/L: 23.7853

Surface and Volume Properties
Accessible surface: 667.815	Positive charged surface: 350.532	Negative charged surface: 307.029	Volume: 367
Hydrophobic surface: 500.569	Hydrophilic surface: 167.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00790650
CHEMBRIDGE-ZINC04815957