MMsINC Database Search


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MMsINC code: MMs02899581

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O=C1CC(CC(=O)C1=CNc1ccc(cc1)C(=O)C)CC(C)C

InChI:

InChI=1/C19H23NO3/c1-12(2)8-14-9-18(22)17(19(23)10-14)11-20-16-6-4-15(5-7-16)13(3)21/h4-7,11-12,14,20H,8-10H2,1-3H3/b17-11-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9712 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -4.6138	SlogP: 3.7793	Reactive groups: 1

Topological Properties
Globularity: 0.028559	Sterimol/B1: 2.09429	Sterimol/B2: 3.1845	Sterimol/B3: 4.80336
Sterimol/B4: 5.30608	Sterimol/L: 19.3993

Surface and Volume Properties
Accessible surface: 585.567	Positive charged surface: 338.635	Negative charged surface: 246.932	Volume: 318.625
Hydrophobic surface: 423.107	Hydrophilic surface: 162.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.