MMsINC Database Search


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MMsINC code: MMs00896314

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(N(Cc3ccc(cc3)C)C(=O)C1CC(OC)=O)cccc2

InChI:

InChI=1/C19H19NO4/c1-13-7-9-14(10-8-13)12-20-15-5-3-4-6-16(15)24-17(19(20)22)11-18(21)23-2/h3-10,17H,11-12H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3611 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.21211	SlogP: 3.11872	Reactive groups: 1

Topological Properties
Globularity: 0.0842594	Sterimol/B1: 2.20345	Sterimol/B2: 3.53855	Sterimol/B3: 5.25012
Sterimol/B4: 6.56701	Sterimol/L: 17.4882

Surface and Volume Properties
Accessible surface: 569.432	Positive charged surface: 366.794	Negative charged surface: 202.638	Volume: 313
Hydrophobic surface: 490.337	Hydrophilic surface: 79.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.