MMsINC Database Search


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MMsINC code: MMs00696793

Type: Neutral
Formula: C₁₉H₂₁NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1cc(ccc1)C(OCCC)=O

InChI:

InChI=1/C19H21NO5/c1-4-8-25-19(22)13-6-5-7-15(9-13)20-18(21)14-10-16(23-2)12-17(11-14)24-3/h5-7,9-12H,4,8H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4599 kcal/mol

Physical Properties
Molecular Weight: 343.379 g/mol	logS: -4.36634	SlogP: 3.5229	Reactive groups: 0

Topological Properties
Globularity: 0.0185696	Sterimol/B1: 2.81412	Sterimol/B2: 3.30381	Sterimol/B3: 3.67831
Sterimol/B4: 7.43977	Sterimol/L: 20.0578

Surface and Volume Properties
Accessible surface: 639.685	Positive charged surface: 446.696	Negative charged surface: 192.989	Volume: 331
Hydrophobic surface: 520.672	Hydrophilic surface: 119.013

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.