MMsINC Database Search


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MMsINC code: MMs00865538

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)-c1cc2n(C)c(C)c(c2cc1O)C(OCC)=O

InChI:

InChI=1/C19H18ClNO3/c1-4-24-19(23)18-11(2)21(3)16-9-14(17(22)10-15(16)18)12-5-7-13(20)8-6-12/h5-10,22H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8057 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -5.38984	SlogP: 5.04862	Reactive groups: 0

Topological Properties
Globularity: 0.0466396	Sterimol/B1: 2.16042	Sterimol/B2: 2.19968	Sterimol/B3: 4.66603
Sterimol/B4: 8.09243	Sterimol/L: 18.1631

Surface and Volume Properties
Accessible surface: 605.205	Positive charged surface: 340.862	Negative charged surface: 254.911	Volume: 322.25
Hydrophobic surface: 504.404	Hydrophilic surface: 100.801

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.