MMsINC Database Search


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MMsINC code: MMs01683977

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(CC(=O)c1cc(n(CCC)c1C)C)c1cc(cc(c1)C(OC)=O)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3491 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -3.79096	SlogP: 3.61624	Reactive groups: 0

Topological Properties
Globularity: 0.0166403	Sterimol/B1: 2.48981	Sterimol/B2: 3.698	Sterimol/B3: 5.33557
Sterimol/B4: 7.91375	Sterimol/L: 19.4977

Surface and Volume Properties
Accessible surface: 706.614	Positive charged surface: 488.967	Negative charged surface: 217.647	Volume: 376.75
Hydrophobic surface: 553.965	Hydrophilic surface: 152.649

Pharmacophoric Properties
Hydrogen bond donors: 0	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.