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MMsINC code: MMs02956845

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

OC(=O)Cc1cc2c3c(n(c2cc1)C(C)C)cccc3

InChI:

InChI=1/C17H17NO2/c1-11(2)18-15-6-4-3-5-13(15)14-9-12(10-17(19)20)7-8-16(14)18/h3-9,11H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3281 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.10076	SlogP: 4.09797	Reactive groups: 0

Topological Properties
Globularity: 0.0807371	Sterimol/B1: 2.4382	Sterimol/B2: 2.54184	Sterimol/B3: 4.78502
Sterimol/B4: 7.76914	Sterimol/L: 13.5639

Surface and Volume Properties
Accessible surface: 496.276	Positive charged surface: 287.99	Negative charged surface: 196.377	Volume: 266.625
Hydrophobic surface: 364.454	Hydrophilic surface: 131.822

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

MMs02956846
PUBCHEM-ZINC02904276