MMsINC Database Search


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MMsINC code: MMs03545109

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)NC(CC)C

InChI:

InChI=1/C14H21NO2/c1-4-11(2)15-14(16)10-7-12-5-8-13(17-3)9-6-12/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0991 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -2.38097	SlogP: 2.54247	Reactive groups: 0

Topological Properties
Globularity: 0.0509945	Sterimol/B1: 2.23209	Sterimol/B2: 2.76699	Sterimol/B3: 4.12006
Sterimol/B4: 5.80055	Sterimol/L: 16.7448

Surface and Volume Properties
Accessible surface: 513.456	Positive charged surface: 368.246	Negative charged surface: 145.211	Volume: 253
Hydrophobic surface: 424.902	Hydrophilic surface: 88.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.