MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00084177

Type: Neutral
Formula: C₁₅H₁₄ClNO₂

SMILES:

Clc1ccccc1C(=O)Nc1cc(C)c(cc1O)C

InChI:

InChI=1/C15H14ClNO2/c1-9-7-13(14(18)8-10(9)2)17-15(19)11-5-3-4-6-12(11)16/h3-8,18H,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7546 kcal/mol

Physical Properties
Molecular Weight: 275.735 g/mol	logS: -4.67505	SlogP: 3.91474	Reactive groups: 0

Topological Properties
Globularity: 0.0209706	Sterimol/B1: 2.54271	Sterimol/B2: 2.73486	Sterimol/B3: 3.40942
Sterimol/B4: 6.84553	Sterimol/L: 15.1757

Surface and Volume Properties
Accessible surface: 495.705	Positive charged surface: 263.075	Negative charged surface: 232.629	Volume: 255.5
Hydrophobic surface: 425.6	Hydrophilic surface: 70.105

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.