MMsINC Database Search


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MMsINC code: MMs02294063

Type: Neutral
Formula: C₁₆H₁₈ClNO

SMILES:

Clc1cc2c(cc1)c(ccc2)C(O)C1NCCCC1

InChI:

InChI=1/C16H18ClNO/c17-12-7-8-13-11(10-12)4-3-5-14(13)16(19)15-6-1-2-9-18-15/h3-5,7-8,10,15-16,18-19H,1-2,6,9H2/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.566 kcal/mol

Physical Properties
Molecular Weight: 275.779 g/mol	logS: -4.28916	SlogP: 3.7642	Reactive groups: 0

Topological Properties
Globularity: 0.149252	Sterimol/B1: 2.55588	Sterimol/B2: 3.75922	Sterimol/B3: 3.97901
Sterimol/B4: 7.4946	Sterimol/L: 13.3658

Surface and Volume Properties
Accessible surface: 484.832	Positive charged surface: 277.017	Negative charged surface: 198.096	Volume: 266.125
Hydrophobic surface: 444.576	Hydrophilic surface: 40.256

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

MMs02294064
NCID-ZINC01655469