MMsINC Database Search


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MMsINC code: MMs02278863

Type: Neutral
Formula: C₁₆H₁₅ClO₂

SMILES:

Clc1ccccc1CCc1ccccc1CC(O)=O

InChI:

InChI=1/C16H15ClO2/c17-15-8-4-3-6-13(15)10-9-12-5-1-2-7-14(12)11-16(18)19/h1-8H,9-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4055 kcal/mol

Physical Properties
Molecular Weight: 274.747 g/mol	logS: -4.32789	SlogP: 3.75221	Reactive groups: 0

Topological Properties
Globularity: 0.0765341	Sterimol/B1: 2.82034	Sterimol/B2: 3.11996	Sterimol/B3: 3.42527
Sterimol/B4: 7.65996	Sterimol/L: 14.1422

Surface and Volume Properties
Accessible surface: 489.556	Positive charged surface: 246.831	Negative charged surface: 242.724	Volume: 264
Hydrophobic surface: 401.912	Hydrophilic surface: 87.644

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

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Ions/Tautomers related molecules

MMs02278864
NCID-ZINC01635000