MMsINC Database Search


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MMsINC code: MMs00477797

Type: Neutral
Formula: C₁₄H₁₇NO₂

SMILES:

OC=1c2c(NC(=O)C=1CCCC)c(ccc2)C

InChI:

InChI=1/C14H17NO2/c1-3-4-7-11-13(16)10-8-5-6-9(2)12(10)15-14(11)17/h5-6,8H,3-4,7H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6203 kcal/mol

Physical Properties
Molecular Weight: 231.295 g/mol	logS: -3.61235	SlogP: 3.40642	Reactive groups: 0

Topological Properties
Globularity: 0.0570727	Sterimol/B1: 2.19043	Sterimol/B2: 3.87678	Sterimol/B3: 4.38271
Sterimol/B4: 4.73315	Sterimol/L: 14.5192

Surface and Volume Properties
Accessible surface: 461.555	Positive charged surface: 300.385	Negative charged surface: 161.171	Volume: 231.375
Hydrophobic surface: 354.644	Hydrophilic surface: 106.911

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.