MMsINC Database Search


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MMsINC code: MMs01473139

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1cc(ccc1C(OCC(=O)Nc1cc(cc(c1)C)C)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2606 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.82285	SlogP: 3.11296	Reactive groups: 0

Topological Properties
Globularity: 0.0208871	Sterimol/B1: 3.01401	Sterimol/B2: 3.39947	Sterimol/B3: 3.63719
Sterimol/B4: 6.07856	Sterimol/L: 18.9919

Surface and Volume Properties
Accessible surface: 602.359	Positive charged surface: 379.503	Negative charged surface: 222.855	Volume: 304.5
Hydrophobic surface: 479.446	Hydrophilic surface: 122.913

Pharmacophoric Properties
Hydrogen bond donors: 2	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.