MMsINC Database Search


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MMsINC code: MMs01445703

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C19H21NO3/c1-12-5-7-16(9-14(12)3)19(22)23-11-18(21)20-17-8-6-13(2)15(4)10-17/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)=98.6599 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.65872	SlogP: 3.71578	Reactive groups: 0

Topological Properties
Globularity: 0.0149165	Sterimol/B1: 2.48046	Sterimol/B2: 2.77712	Sterimol/B3: 3.3223
Sterimol/B4: 6.11033	Sterimol/L: 18.8543

Surface and Volume Properties
Accessible surface: 605.23	Positive charged surface: 367.357	Negative charged surface: 237.872	Volume: 314.625
Hydrophobic surface: 521.161	Hydrophilic surface: 84.069

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.