MMsINC Database Search


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MMsINC code: MMs03019338

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1ccc(cc1C(OCC)=O)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C18H19NO4/c1-4-23-18(22)14-10-13(8-9-16(14)20)17(21)19-15-7-5-6-11(2)12(15)3/h5-10,20H,4H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5285 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.33625	SlogP: 3.43804	Reactive groups: 0

Topological Properties
Globularity: 0.0209741	Sterimol/B1: 2.24507	Sterimol/B2: 2.58142	Sterimol/B3: 3.38106
Sterimol/B4: 8.3536	Sterimol/L: 17.276

Surface and Volume Properties
Accessible surface: 582.262	Positive charged surface: 363.778	Negative charged surface: 218.484	Volume: 301
Hydrophobic surface: 454.243	Hydrophilic surface: 128.019

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.