MMsINC Database Search


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MMsINC code: MMs00774914

Type: Neutral
Formula: C₁₆H₁₈ClNO

SMILES:

Clc1ccccc1CNC(C(O)c1ccccc1)C

InChI:

InChI=1/C16H18ClNO/c1-12(16(19)13-7-3-2-4-8-13)18-11-14-9-5-6-10-15(14)17/h2-10,12,16,18-19H,11H2,1H3/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4165 kcal/mol

Physical Properties
Molecular Weight: 275.779 g/mol	logS: -3.75224	SlogP: 3.9136	Reactive groups: 0

Topological Properties
Globularity: 0.15528	Sterimol/B1: 2.03931	Sterimol/B2: 3.18103	Sterimol/B3: 3.80777
Sterimol/B4: 8.72019	Sterimol/L: 12.5028

Surface and Volume Properties
Accessible surface: 491.83	Positive charged surface: 273.863	Negative charged surface: 217.967	Volume: 275.75
Hydrophobic surface: 435.3	Hydrophilic surface: 56.53

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

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

MMs00774915
CHEMBRIDGE-ZINC04657582