MMsINC Database Search


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MMsINC code: MMs00622784

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)CC(=O)Nc1cccc(C(OC)=O)c1C

InChI:

InChI=1/C18H19NO4/c1-12-15(18(21)23-3)5-4-6-16(12)19-17(20)11-13-7-9-14(22-2)10-8-13/h4-10H,11H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.112 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.00892	SlogP: 2.97139	Reactive groups: 0

Topological Properties
Globularity: 0.0414369	Sterimol/B1: 2.11189	Sterimol/B2: 3.24257	Sterimol/B3: 4.4473
Sterimol/B4: 6.7504	Sterimol/L: 19.6381

Surface and Volume Properties
Accessible surface: 581.709	Positive charged surface: 415.319	Negative charged surface: 166.389	Volume: 304.125
Hydrophobic surface: 511.965	Hydrophilic surface: 69.744

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.