MMsINC Database Search


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MMsINC code: MMs00477813

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

OC=1c2c(NC(=O)C=1CCCC)cc(cc2)C

InChI:

InChI=1/C14H17NO2/c1-3-4-5-11-13(16)10-7-6-9(2)8-12(10)15-14(11)17/h6-8H,3-5H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2472 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -3.9258	SlogP: 3.40642	Reactive groups: 0

Topological Properties
Globularity: 0.0527811	Sterimol/B1: 2.14308	Sterimol/B2: 3.99213	Sterimol/B3: 4.39073
Sterimol/B4: 4.41656	Sterimol/L: 15.4955

Surface and Volume Properties
Accessible surface: 465.585	Positive charged surface: 308.94	Negative charged surface: 156.645	Volume: 233.75
Hydrophobic surface: 348.384	Hydrophilic surface: 117.201

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: no related molecules available.