MMsINC Database Search


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MMsINC code: MMs00790277

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)Cc1ccc(NC(=O)C(CC)c2ccccc2)cc1)C

InChI:

InChI=1/C19H21NO3/c1-3-17(15-7-5-4-6-8-15)19(22)20-16-11-9-14(10-12-16)13-18(21)23-2/h4-12,17H,3,13H2,1-2H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8406 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.57653	SlogP: 3.53437	Reactive groups: 1

Topological Properties
Globularity: 0.068876	Sterimol/B1: 2.40818	Sterimol/B2: 3.57002	Sterimol/B3: 4.31622
Sterimol/B4: 7.35095	Sterimol/L: 17.5988

Surface and Volume Properties
Accessible surface: 595.782	Positive charged surface: 401.779	Negative charged surface: 194.002	Volume: 315.375
Hydrophobic surface: 505.88	Hydrophilic surface: 89.902

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.