MMsINC Database Search


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MMsINC code: MMs03329878

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)NCCc1ccc(OC)cc1

InChI:

InChI=1/C18H19NO4/c1-13(20)23-17-9-5-15(6-10-17)18(21)19-12-11-14-3-7-16(22-2)8-4-14/h3-10H,11-12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1108 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.76428	SlogP: 2.59297	Reactive groups: 0

Topological Properties
Globularity: 0.0372191	Sterimol/B1: 2.70878	Sterimol/B2: 2.84399	Sterimol/B3: 4.68257
Sterimol/B4: 4.82598	Sterimol/L: 21.4612

Surface and Volume Properties
Accessible surface: 599.762	Positive charged surface: 380.571	Negative charged surface: 219.191	Volume: 307
Hydrophobic surface: 503.609	Hydrophilic surface: 96.153

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.