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MMsINC code: MMs03419848

Type: Neutral
Formula: C₁₆H₁₃NO₃

SMILES:

OC(=O)c1cc2c(-c3c(cccc3)C2NC(=O)C)cc1

InChI:

InChI=1/C16H13NO3/c1-9(18)17-15-13-5-3-2-4-11(13)12-7-6-10(16(19)20)8-14(12)15/h2-8,15H,1H3,(H,17,18)(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9667 kcal/mol

Physical Properties
Molecular Weight: 267.284 g/mol	logS: -4.05655	SlogP: 2.6862	Reactive groups: 0

Topological Properties
Globularity: 0.0531837	Sterimol/B1: 2.13639	Sterimol/B2: 2.43641	Sterimol/B3: 3.95854
Sterimol/B4: 9.21291	Sterimol/L: 13.6622

Surface and Volume Properties
Accessible surface: 479.359	Positive charged surface: 260.194	Negative charged surface: 209.032	Volume: 251.75
Hydrophobic surface: 341.738	Hydrophilic surface: 137.621

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03419849
PUBCHEM-ZINC05856327