MMsINC Database Search


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MMsINC code: MMs00597995

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

o1cccc1C(NC(=O)C)c1c2c(ccc1O)cccc2

InChI:

InChI=1/C17H15NO3/c1-11(19)18-17(15-7-4-10-21-15)16-13-6-3-2-5-12(13)8-9-14(16)20/h2-10,17,20H,1H3,(H,18,19)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3668 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.57377	SlogP: 3.4594	Reactive groups: 0

Topological Properties
Globularity: 0.160282	Sterimol/B1: 2.14711	Sterimol/B2: 2.57448	Sterimol/B3: 5.05081
Sterimol/B4: 8.50209	Sterimol/L: 13.5484

Surface and Volume Properties
Accessible surface: 479.315	Positive charged surface: 270.701	Negative charged surface: 202.532	Volume: 265.375
Hydrophobic surface: 430.566	Hydrophilic surface: 48.749

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.