MMsINC Database Search


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MMsINC code: MMs00746743

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(CCCC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)c1ccccc1

InChI:

InChI=1/C20H21NO6/c1-25-19(23)14-11-15(20(24)26-2)13-16(12-14)21-18(22)9-6-10-27-17-7-4-3-5-8-17/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1244 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -4.27884	SlogP: 3.0575	Reactive groups: 0

Topological Properties
Globularity: 0.0140854	Sterimol/B1: 1.969	Sterimol/B2: 2.77276	Sterimol/B3: 3.15986
Sterimol/B4: 9.50864	Sterimol/L: 21.8306

Surface and Volume Properties
Accessible surface: 687.869	Positive charged surface: 480.141	Negative charged surface: 207.727	Volume: 350
Hydrophobic surface: 560.9	Hydrophilic surface: 126.969

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.