MMsINC Database Search


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MMsINC code: MMs00753707

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)c2ccc(OCC(C)C)cc2)cc1OC

InChI:

InChI=1/C21H25NO6/c1-13(2)12-28-15-8-6-14(7-9-15)20(23)22-17-11-19(26-4)18(25-3)10-16(17)21(24)27-5/h6-11,13H,12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.325 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -4.61849	SlogP: 3.7775	Reactive groups: 0

Topological Properties
Globularity: 0.0229548	Sterimol/B1: 1.99004	Sterimol/B2: 4.70685	Sterimol/B3: 6.10025
Sterimol/B4: 7.00176	Sterimol/L: 20.4005

Surface and Volume Properties
Accessible surface: 693.023	Positive charged surface: 527.03	Negative charged surface: 165.994	Volume: 373.125
Hydrophobic surface: 575.531	Hydrophilic surface: 117.492

Pharmacophoric Properties
Hydrogen bond donors: 1	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.