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MMsINC code: MMs01826385

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

OC(=O)CCc1cc2c3c(n(c2cc1)C)cccc3

InChI:

InChI=1/C16H15NO2/c1-17-14-5-3-2-4-12(14)13-10-11(6-8-15(13)17)7-9-16(18)19/h2-6,8,10H,7,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4955 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.32826	SlogP: 3.70787	Reactive groups: 0

Topological Properties
Globularity: 0.0359644	Sterimol/B1: 2.28711	Sterimol/B2: 2.86059	Sterimol/B3: 3.1382
Sterimol/B4: 7.76187	Sterimol/L: 15.2748

Surface and Volume Properties
Accessible surface: 487.869	Positive charged surface: 289.617	Negative charged surface: 186.856	Volume: 252
Hydrophobic surface: 387.481	Hydrophilic surface: 100.388

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs01826386
IBS-ZINC02296242