MMsINC Database Search


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MMsINC code: MMs01719432

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

O(CCOC(=O)c1[nH]c(C)c(C(O)C)c1C)c1ccccc1

InChI:

InChI=1/C17H21NO4/c1-11-15(13(3)19)12(2)18-16(11)17(20)22-10-9-21-14-7-5-4-6-8-14/h4-8,13,18-19H,9-10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5984 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -2.77956	SlogP: 3.01614	Reactive groups: 0

Topological Properties
Globularity: 0.0455118	Sterimol/B1: 2.2286	Sterimol/B2: 2.8932	Sterimol/B3: 3.98154
Sterimol/B4: 6.99728	Sterimol/L: 17.808

Surface and Volume Properties
Accessible surface: 589.675	Positive charged surface: 386.38	Negative charged surface: 203.295	Volume: 299.25
Hydrophobic surface: 459.599	Hydrophilic surface: 130.076

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.