MMsINC Database Search


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MMsINC code: MMs01708025

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O1c2c(ccc(NC(OCC)=O)c2)C(=CC1=O)COc1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H19NO6/c1-3-26-21(25)22-16-6-9-18-15(10-20(24)28-19(18)11-16)12-27-17-7-4-14(5-8-17)13(2)23/h4-11H,3,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1827 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.5437	SlogP: 3.839	Reactive groups: 0

Topological Properties
Globularity: 0.00783334	Sterimol/B1: 2.77444	Sterimol/B2: 2.88967	Sterimol/B3: 3.15581
Sterimol/B4: 7.62598	Sterimol/L: 22.251

Surface and Volume Properties
Accessible surface: 657.29	Positive charged surface: 385.054	Negative charged surface: 272.235	Volume: 350.75
Hydrophobic surface: 461.536	Hydrophilic surface: 195.754

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.