MMsINC Database Search


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MMsINC code: MMs02891458

Type: Ionized
Formula: C₁₆H₁₇ClNO+

SMILES:

Clc1cc2c(cc1O)C(C[NH2+]CC2)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/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0545 kcal/mol

Physical Properties
Molecular Weight: 274.771 g/mol	logS: -3.36113	SlogP: 2.29697	Reactive groups: 0

Topological Properties
Globularity: 0.157036	Sterimol/B1: 3.46018	Sterimol/B2: 4.0102	Sterimol/B3: 5.28356
Sterimol/B4: 5.68753	Sterimol/L: 12.4398

Surface and Volume Properties
Accessible surface: 483.961	Positive charged surface: 294.984	Negative charged surface: 188.977	Volume: 265.875
Hydrophobic surface: 392.654	Hydrophilic surface: 91.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02891457
PUBCHEM-ZINC02516058