MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00723123

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O(C(=O)CN1C(=O)c2c(cccc2)C1=O)c1cc(ccc1C)C

InChI:

InChI=1/C18H15NO4/c1-11-7-8-12(2)15(9-11)23-16(20)10-19-17(21)13-5-3-4-6-14(13)18(19)22/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5994 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.70962	SlogP: 2.50504	Reactive groups: 0

Topological Properties
Globularity: 0.0875798	Sterimol/B1: 2.32977	Sterimol/B2: 2.9228	Sterimol/B3: 4.81054
Sterimol/B4: 7.26231	Sterimol/L: 15.6923

Surface and Volume Properties
Accessible surface: 545.878	Positive charged surface: 303.245	Negative charged surface: 242.633	Volume: 289.375
Hydrophobic surface: 440.967	Hydrophilic surface: 104.911

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.