MMsINC Database Search


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MMsINC code: MMs00477814

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

OC=1c2cc(ccc2NC(=O)C=1CCCC)C

InChI:

InChI=1/C14H17NO2/c1-3-4-5-10-13(16)11-8-9(2)6-7-12(11)15-14(10)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)=33.1394 kcal/mol

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

Topological Properties
Globularity: 0.052707	Sterimol/B1: 2.07773	Sterimol/B2: 3.33593	Sterimol/B3: 4.23955
Sterimol/B4: 5.16126	Sterimol/L: 14.941

Surface and Volume Properties
Accessible surface: 466.343	Positive charged surface: 307.091	Negative charged surface: 159.253	Volume: 232.875
Hydrophobic surface: 350.2	Hydrophilic surface: 116.143

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.