MMsINC Database Search


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MMsINC code: MMs02891457

Type: Neutral
Formula: C₁₆H₁₆ClNO

SMILES:

Clc1cc2c(cc1O)C(CNCC2)c1ccccc1

InChI:

InChI=1/C16H16ClNO/c17-15-8-12-6-7-18-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,18-19H,6-7,10H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.115 kcal/mol

Physical Properties
Molecular Weight: 273.763 g/mol	logS: -3.38552	SlogP: 3.32317	Reactive groups: 0

Topological Properties
Globularity: 0.158308	Sterimol/B1: 3.44303	Sterimol/B2: 3.98819	Sterimol/B3: 4.92588
Sterimol/B4: 6.23379	Sterimol/L: 12.0038

Surface and Volume Properties
Accessible surface: 473.7	Positive charged surface: 275.882	Negative charged surface: 197.818	Volume: 258.625
Hydrophobic surface: 397.355	Hydrophilic surface: 76.345

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

MMs02891458
PUBCHEM-ZINC02516058