MMsINC Database Search


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MMsINC code: MMs01269180

Type: Neutral
Formula: C₁₅H₁₉NO₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)C2CC2C)cc1OC

InChI:

InChI=1/C15H19NO5/c1-8-5-9(8)14(17)16-11-7-13(20-3)12(19-2)6-10(11)15(18)21-4/h6-9H,5H2,1-4H3,(H,16,17)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4607 kcal/mol

Physical Properties
Molecular Weight: 293.319 g/mol	logS: -2.89354	SlogP: 2.0849	Reactive groups: 0

Topological Properties
Globularity: 0.0363212	Sterimol/B1: 2.48054	Sterimol/B2: 4.01004	Sterimol/B3: 6.47507
Sterimol/B4: 6.55273	Sterimol/L: 15.7041

Surface and Volume Properties
Accessible surface: 552.645	Positive charged surface: 437.768	Negative charged surface: 114.877	Volume: 279.875
Hydrophobic surface: 460.435	Hydrophilic surface: 92.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.