MMsINC Database Search


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MMsINC code: MMs00081135

Type: Neutral
Formula: C₁₅H₁₃NO₃

SMILES:

o1c2c(cccc2)c(C)c1C(=O)NCc1occc1

InChI:

InChI=1/C15H13NO3/c1-10-12-6-2-3-7-13(12)19-14(10)15(17)16-9-11-5-4-8-18-11/h2-8H,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1369 kcal/mol

Physical Properties
Molecular Weight: 255.273 g/mol	logS: -4.8092	SlogP: 3.53062	Reactive groups: 0

Topological Properties
Globularity: 0.0308167	Sterimol/B1: 1.99889	Sterimol/B2: 3.01558	Sterimol/B3: 3.48501
Sterimol/B4: 7.40643	Sterimol/L: 15.3907

Surface and Volume Properties
Accessible surface: 496.14	Positive charged surface: 275.489	Negative charged surface: 214.723	Volume: 245
Hydrophobic surface: 428.745	Hydrophilic surface: 67.395

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

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Ions/Tautomers related molecules: no related molecules available.