MMsINC Database Search


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MMsINC code: MMs02628276

Type: Neutral
Formula: C₁₆H₁₉NO₅

SMILES:

O(C(=O)C)c1cc2c(n(CCO)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C16H19NO5/c1-4-21-16(20)15-10(2)17(7-8-18)14-6-5-12(9-13(14)15)22-11(3)19/h5-6,9,18H,4,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.136 kcal/mol

Physical Properties
Molecular Weight: 305.33 g/mol	logS: -2.7421	SlogP: 2.31042	Reactive groups: 0

Topological Properties
Globularity: 0.0988365	Sterimol/B1: 2.24774	Sterimol/B2: 2.54743	Sterimol/B3: 4.88476
Sterimol/B4: 10.5765	Sterimol/L: 14.1223

Surface and Volume Properties
Accessible surface: 581.088	Positive charged surface: 362.468	Negative charged surface: 212.368	Volume: 290.125
Hydrophobic surface: 422.16	Hydrophilic surface: 158.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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.