MMsINC Database Search


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MMsINC code: MMs01224408

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)C(C)(C)C)cc1OC

InChI:

InChI=1/C15H21NO5/c1-15(2,3)14(18)16-10-8-12(20-5)11(19-4)7-9(10)13(17)21-6/h7-8H,1-6H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4503 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.68213	SlogP: 2.475	Reactive groups: 0

Topological Properties
Globularity: 0.0662496	Sterimol/B1: 2.5294	Sterimol/B2: 4.14537	Sterimol/B3: 5.63873
Sterimol/B4: 7.6845	Sterimol/L: 14.5734

Surface and Volume Properties
Accessible surface: 546.291	Positive charged surface: 437.7	Negative charged surface: 108.592	Volume: 283.75
Hydrophobic surface: 438.158	Hydrophilic surface: 108.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.