MMsINC Database Search


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MMsINC code: MMs01997472

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O(C)c1ccc(cc1)C(=O)C(OC(=O)C(N1C(=O)c2c(cccc2)C1=O)C)C

InChI:

InChI=1/C21H19NO6/c1-12(22-19(24)16-6-4-5-7-17(16)20(22)25)21(26)28-13(2)18(23)14-8-10-15(27-3)11-9-14/h4-13H,1-3H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3726 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.14695	SlogP: 2.4943	Reactive groups: 0

Topological Properties
Globularity: 0.0595887	Sterimol/B1: 2.18413	Sterimol/B2: 2.20274	Sterimol/B3: 5.71939
Sterimol/B4: 7.33236	Sterimol/L: 19.3092

Surface and Volume Properties
Accessible surface: 645.169	Positive charged surface: 378.573	Negative charged surface: 266.597	Volume: 349.625
Hydrophobic surface: 480.787	Hydrophilic surface: 164.382

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.