MMsINC Database Search


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MMsINC code: MMs01414631

Type: Neutral
Formula: C₁₆H₁₉NO₃

SMILES:

O(C(=O)C1CC1)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C16H19NO3/c18-15(10-20-16(19)12-8-9-12)17-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,12,14H,3,5,7-10H2,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5937 kcal/mol

Physical Properties
Molecular Weight: 273.332 g/mol	logS: -3.1489	SlogP: 2.22887	Reactive groups: 0

Topological Properties
Globularity: 0.0359236	Sterimol/B1: 2.5032	Sterimol/B2: 2.85122	Sterimol/B3: 3.35415
Sterimol/B4: 7.52998	Sterimol/L: 16.2219

Surface and Volume Properties
Accessible surface: 534.008	Positive charged surface: 345.043	Negative charged surface: 188.964	Volume: 271.75
Hydrophobic surface: 415.606	Hydrophilic surface: 118.402

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.