MMsINC Database Search


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MMsINC code: MMs03707074

Type: Neutral
Formula: C₁₂H₁₆ClNO₃

SMILES:

Clc1cc(cc(OC)c1OC)C(=O)NCCC

InChI:

InChI=1/C12H16ClNO3/c1-4-5-14-12(15)8-6-9(13)11(17-3)10(7-8)16-2/h6-7H,4-5H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7131 kcal/mol

Physical Properties
Molecular Weight: 257.717 g/mol	logS: -2.89504	SlogP: 2.497	Reactive groups: 0

Topological Properties
Globularity: 0.02487	Sterimol/B1: 2.51439	Sterimol/B2: 2.99721	Sterimol/B3: 4.77706
Sterimol/B4: 5.41072	Sterimol/L: 15.3692

Surface and Volume Properties
Accessible surface: 493.195	Positive charged surface: 340.674	Negative charged surface: 152.521	Volume: 241.625
Hydrophobic surface: 414.165	Hydrophilic surface: 79.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.