MMsINC Database Search


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MMsINC code: MMs00042049

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

o1c(c(nc1CCC(O)=O)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4138 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.73438	SlogP: 4.02577	Reactive groups: 0

Topological Properties
Globularity: 0.0780285	Sterimol/B1: 2.8354	Sterimol/B2: 2.86514	Sterimol/B3: 3.76163
Sterimol/B4: 9.1264	Sterimol/L: 14.6768

Surface and Volume Properties
Accessible surface: 537.86	Positive charged surface: 323.871	Negative charged surface: 213.989	Volume: 283.125
Hydrophobic surface: 417.298	Hydrophilic surface: 120.562

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

MMs00042050
APOLLO-ZINC00001863