MMsINC Database Search


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MMsINC code: MMs03068881

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(CC)c1ccc(cc1)-c1cn2c(C=CC=C2)c1C(O)=O

InChI:

InChI=1/C17H15NO3/c1-2-21-13-8-6-12(7-9-13)14-11-18-10-4-3-5-15(18)16(14)17(19)20/h3-11H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6005 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.54919	SlogP: 3.7495	Reactive groups: 0

Topological Properties
Globularity: 0.0370794	Sterimol/B1: 2.77057	Sterimol/B2: 3.57173	Sterimol/B3: 4.18175
Sterimol/B4: 4.84142	Sterimol/L: 16.8648

Surface and Volume Properties
Accessible surface: 526.093	Positive charged surface: 295.02	Negative charged surface: 231.072	Volume: 273.75
Hydrophobic surface: 399.054	Hydrophilic surface: 127.039

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

MMs03068882
PUBCHEM-ZINC03748398