MMsINC Database Search


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MMsINC code: MMs01411095

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(OC)ccc1C(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C19H21NO5/c1-12-5-6-14(9-13(12)2)20-18(21)11-25-19(22)16-8-7-15(23-3)10-17(16)24-4/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)=115.917 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.81164	SlogP: 3.11614	Reactive groups: 0

Topological Properties
Globularity: 0.015875	Sterimol/B1: 2.64103	Sterimol/B2: 3.52509	Sterimol/B3: 3.64695
Sterimol/B4: 7.24913	Sterimol/L: 18.5257

Surface and Volume Properties
Accessible surface: 637.718	Positive charged surface: 448.451	Negative charged surface: 189.267	Volume: 329.625
Hydrophobic surface: 543.625	Hydrophilic surface: 94.093

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