MMsINC Database Search


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MMsINC code: MMs03964542

Type: Ionized
Formula: C₁₈H₁₄NO₄-

SMILES:

O(CC(=O)c1c2c(n(c1)CC(=O)[O-])cccc2)c1ccccc1

InChI:

InChI=1/C18H15NO4/c20-17(12-23-13-6-2-1-3-7-13)15-10-19(11-18(21)22)16-9-5-4-8-14(15)16/h1-10H,11-12H2,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.338 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -3.97471	SlogP: 1.9193	Reactive groups: 0

Topological Properties
Globularity: 0.0139504	Sterimol/B1: 2.7402	Sterimol/B2: 3.44362	Sterimol/B3: 4.70242
Sterimol/B4: 5.74985	Sterimol/L: 16.6314

Surface and Volume Properties
Accessible surface: 553.95	Positive charged surface: 267.186	Negative charged surface: 280.796	Volume: 289.125
Hydrophobic surface: 419.821	Hydrophilic surface: 134.129

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03964541
VITASM-ZINC04747789