MMsINC Database Search


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MMsINC code: MMs02569245

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1c2c(cc(cc2)C)C(=O)C(O)=C1c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H17NO3/c1-11-4-9-15-14(10-11)16(20)17(21)18(22-15)12-5-7-13(8-6-12)19(2)3/h4-10,21H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.858 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.6239	SlogP: 3.56292	Reactive groups: 1

Topological Properties
Globularity: 0.0297683	Sterimol/B1: 2.96261	Sterimol/B2: 3.24031	Sterimol/B3: 3.80486
Sterimol/B4: 4.89646	Sterimol/L: 17.1835

Surface and Volume Properties
Accessible surface: 544.369	Positive charged surface: 374.122	Negative charged surface: 170.247	Volume: 287.5
Hydrophobic surface: 466.137	Hydrophilic surface: 78.232

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.