MMsINC Database Search


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MMsINC code: MMs01467556

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(CC)c1ccc(cc1)C(=O)C(OC(=O)c1c(C)c([nH]c1C)C(OCC)=O)C

InChI:

InChI=1/C21H25NO6/c1-6-26-16-10-8-15(9-11-16)19(23)14(5)28-20(24)17-12(3)18(22-13(17)4)21(25)27-7-2/h8-11,14,22H,6-7H2,1-5H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5761 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.3496	SlogP: 3.63514	Reactive groups: 0

Topological Properties
Globularity: 0.0339588	Sterimol/B1: 2.67721	Sterimol/B2: 4.59074	Sterimol/B3: 4.62047
Sterimol/B4: 5.27391	Sterimol/L: 23.3986

Surface and Volume Properties
Accessible surface: 719.705	Positive charged surface: 448.316	Negative charged surface: 271.389	Volume: 373.25
Hydrophobic surface: 520.246	Hydrophilic surface: 199.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.