MMsINC Database Search


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MMsINC code: MMs01440890

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(CC(=O)NCc1cc(OC)ccc1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C18H19NO4/c1-13(20)15-6-8-16(9-7-15)23-12-18(21)19-11-14-4-3-5-17(10-14)22-2/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)=80.029 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.73838	SlogP: 2.8594	Reactive groups: 0

Topological Properties
Globularity: 0.0362746	Sterimol/B1: 2.10502	Sterimol/B2: 3.8379	Sterimol/B3: 3.92878
Sterimol/B4: 6.7632	Sterimol/L: 19.5086

Surface and Volume Properties
Accessible surface: 608.831	Positive charged surface: 388.339	Negative charged surface: 220.493	Volume: 306.375
Hydrophobic surface: 491	Hydrophilic surface: 117.831

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