MMsINC Database Search


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

MMsINC code: MMs01958195

Type: Neutral
Formula: C₁₈H₁₃NO₃

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)c1oc2c(cccc2)c1N

InChI:

InChI=1/C18H13NO3/c1-10-6-7-11-13(9-16(20)21-15(11)8-10)18-17(19)12-4-2-3-5-14(12)22-18/h2-9H,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1363 kcal/mol

Physical Properties
Molecular Weight: 291.306 g/mol	logS: -6.34154	SlogP: 3.49141	Reactive groups: 0

Topological Properties
Globularity: 0.0655647	Sterimol/B1: 2.33423	Sterimol/B2: 2.85758	Sterimol/B3: 3.90196
Sterimol/B4: 7.84477	Sterimol/L: 15.1296

Surface and Volume Properties
Accessible surface: 513.303	Positive charged surface: 287.232	Negative charged surface: 219.608	Volume: 271.875
Hydrophobic surface: 393.122	Hydrophilic surface: 120.181

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