MMsINC Database Search


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MMsINC code: MMs00618583

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1cc(NC(=O)C(OC)c2ccccc2)ccc1OC

InChI:

InChI=1/C17H19NO4/c1-20-14-10-9-13(11-15(14)21-2)18-17(19)16(22-3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.439 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.59827	SlogP: 3.1255	Reactive groups: 0

Topological Properties
Globularity: 0.173394	Sterimol/B1: 1.969	Sterimol/B2: 4.93847	Sterimol/B3: 5.14982
Sterimol/B4: 7.5759	Sterimol/L: 14.4095

Surface and Volume Properties
Accessible surface: 562.263	Positive charged surface: 418.475	Negative charged surface: 143.788	Volume: 294.375
Hydrophobic surface: 505.598	Hydrophilic surface: 56.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.