MMsINC Database Search


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MMsINC code: MMs01447888

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)C(CC)c1ccccc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C19H21NO3/c1-2-17(16-11-7-4-8-12-16)19(22)23-14-18(21)20-13-15-9-5-3-6-10-15/h3-12,17H,2,13-14H2,1H3,(H,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9513 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.48554	SlogP: 3.3062	Reactive groups: 0

Topological Properties
Globularity: 0.0549499	Sterimol/B1: 2.31919	Sterimol/B2: 3.56501	Sterimol/B3: 3.91165
Sterimol/B4: 6.99926	Sterimol/L: 18.8228

Surface and Volume Properties
Accessible surface: 602.675	Positive charged surface: 375.76	Negative charged surface: 226.915	Volume: 315.25
Hydrophobic surface: 510.119	Hydrophilic surface: 92.556

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.