MMsINC Database Search


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MMsINC code: MMs00343960

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C)c1c2c(NC(=O)CC2c2ccc(cc2)C(OC)=O)cc(OC)c1

InChI:

InChI=1/C19H19NO5/c1-23-13-8-15-18(16(9-13)24-2)14(10-17(21)20-15)11-4-6-12(7-5-11)19(22)25-3/h4-9,14H,10H2,1-3H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1974 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.77771	SlogP: 2.9645	Reactive groups: 0

Topological Properties
Globularity: 0.209982	Sterimol/B1: 2.29102	Sterimol/B2: 3.074	Sterimol/B3: 6.36673
Sterimol/B4: 7.37265	Sterimol/L: 16.0249

Surface and Volume Properties
Accessible surface: 583.857	Positive charged surface: 427.732	Negative charged surface: 156.125	Volume: 317.75
Hydrophobic surface: 469.378	Hydrophilic surface: 114.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.