MMsINC Database Search


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MMsINC code: MMs01624423

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)C(CCC)c2ccccc2)cc1)C

InChI:

InChI=1/C19H21NO3/c1-3-7-17(14-8-5-4-6-9-14)18(21)20-16-12-10-15(11-13-16)19(22)23-2/h4-6,8-13,17H,3,7H2,1-2H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5162 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.03028	SlogP: 3.9956	Reactive groups: 0

Topological Properties
Globularity: 0.0479596	Sterimol/B1: 2.36776	Sterimol/B2: 3.48682	Sterimol/B3: 4.18049
Sterimol/B4: 8.5526	Sterimol/L: 16.9259

Surface and Volume Properties
Accessible surface: 598.28	Positive charged surface: 396.542	Negative charged surface: 201.738	Volume: 315.75
Hydrophobic surface: 506.649	Hydrophilic surface: 91.631

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.