MMsINC Database Search


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MMsINC code: MMs02712016

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

O(C)c1ccccc1CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H13NO3/c1-20-14-9-5-2-6-11(14)10-17-15(18)12-7-3-4-8-13(12)16(17)19/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1813 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -3.75301	SlogP: 2.7578	Reactive groups: 0

Topological Properties
Globularity: 0.118345	Sterimol/B1: 2.36049	Sterimol/B2: 3.64611	Sterimol/B3: 3.85242
Sterimol/B4: 7.22173	Sterimol/L: 13.1394

Surface and Volume Properties
Accessible surface: 481.742	Positive charged surface: 302.681	Negative charged surface: 179.06	Volume: 252.5
Hydrophobic surface: 411.406	Hydrophilic surface: 70.336

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

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Ions/Tautomers related molecules: no related molecules available.