MMsINC Database Search


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MMsINC code: MMs01578990

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1c(cc(cc1C)C)C)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C19H21NO3/c1-12-9-14(3)18(15(4)10-12)19(22)23-11-17(21)20-16-8-6-5-7-13(16)2/h5-10H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2277 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.34527	SlogP: 3.71578	Reactive groups: 0

Topological Properties
Globularity: 0.0764673	Sterimol/B1: 3.05585	Sterimol/B2: 3.61676	Sterimol/B3: 4.23441
Sterimol/B4: 6.3107	Sterimol/L: 17.8162

Surface and Volume Properties
Accessible surface: 597.774	Positive charged surface: 356.753	Negative charged surface: 241.021	Volume: 313.5
Hydrophobic surface: 533.576	Hydrophilic surface: 64.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.