MMsINC Database Search


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MMsINC code: MMs01514765

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O(CC)c1ccc(cc1C(OCC(=O)C)=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8328 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -4.80066	SlogP: 2.8937	Reactive groups: 1

Topological Properties
Globularity: 0.117013	Sterimol/B1: 2.45153	Sterimol/B2: 2.56077	Sterimol/B3: 5.88539
Sterimol/B4: 11.4515	Sterimol/L: 15.2599

Surface and Volume Properties
Accessible surface: 656.745	Positive charged surface: 408.969	Negative charged surface: 247.776	Volume: 351.5
Hydrophobic surface: 487.304	Hydrophilic surface: 169.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.