MMsINC Database Search


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MMsINC code: MMs02843756

Type: Neutral
Formula: C₂₀H₂₇NO₅

SMILES:

O(C)c1cc2c(n(CC(OCC)=O)c(C)c2CC(OC(C)(C)C)=O)cc1

InChI:

InChI=1/C20H27NO5/c1-7-25-19(23)12-21-13(2)15(11-18(22)26-20(3,4)5)16-10-14(24-6)8-9-17(16)21/h8-10H,7,11-12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3486 kcal/mol

Physical Properties
Molecular Weight: 361.438 g/mol	logS: -4.09277	SlogP: 3.67199	Reactive groups: 1

Topological Properties
Globularity: 0.0575021	Sterimol/B1: 2.46112	Sterimol/B2: 3.24586	Sterimol/B3: 3.80097
Sterimol/B4: 10.716	Sterimol/L: 18.1481

Surface and Volume Properties
Accessible surface: 662.828	Positive charged surface: 471.766	Negative charged surface: 188.045	Volume: 363.125
Hydrophobic surface: 532.293	Hydrophilic surface: 130.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.