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MMsINC code: MMs02650432

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O=C1c2n(c3c(c2CCC1C=O)cccc3)C

InChI:

InChI=1/C14H13NO2/c1-15-12-5-3-2-4-10(12)11-7-6-9(8-16)14(17)13(11)15/h2-5,8-9H,6-7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.024 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -2.20129	SlogP: 2.48147	Reactive groups: 1

Topological Properties
Globularity: 0.0912774	Sterimol/B1: 1.969	Sterimol/B2: 3.28271	Sterimol/B3: 3.76963
Sterimol/B4: 7.26094	Sterimol/L: 12.3753

Surface and Volume Properties
Accessible surface: 425.132	Positive charged surface: 264.503	Negative charged surface: 155.069	Volume: 219.125
Hydrophobic surface: 330.526	Hydrophilic surface: 94.606

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02650435
PUBCHEM-ZINC00285531