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MMsINC code: MMs01001172

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO3/c1-13-6-8-14(9-7-13)22-11-10-19-12-16(18(20)21)15-4-2-3-5-17(15)19/h2-9,12H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2982 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.85683	SlogP: 3.99332	Reactive groups: 0

Topological Properties
Globularity: 0.0927171	Sterimol/B1: 2.46941	Sterimol/B2: 5.4129	Sterimol/B3: 5.42148
Sterimol/B4: 5.43731	Sterimol/L: 16.1945

Surface and Volume Properties
Accessible surface: 561.193	Positive charged surface: 322.093	Negative charged surface: 233.067	Volume: 293.875
Hydrophobic surface: 446.804	Hydrophilic surface: 114.389

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

MMs01001173
CHEMDIV-ZINC06721551