MMsINC Database Search


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MMsINC code: MMs03780606

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃

SMILES:

Clc1[nH]c2c(cc(OC)c(c2)C)c1\C=C\1/c2cc(O)ccc2N(C)C/1=O

InChI:

InChI=1/C20H17ClN2O3/c1-10-6-16-12(9-18(10)26-3)14(19(21)22-16)8-15-13-7-11(24)4-5-17(13)23(2)20(15)25/h4-9,22,24H,1-3H3/b15-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0089 kcal/mol

Physical Properties
Molecular Weight: 368.82 g/mol	logS: -5.07104	SlogP: 4.36092	Reactive groups: 0

Topological Properties
Globularity: 0.26523	Sterimol/B1: 3.86599	Sterimol/B2: 4.38528	Sterimol/B3: 5.35417
Sterimol/B4: 8.24088	Sterimol/L: 14.4916

Surface and Volume Properties
Accessible surface: 586.236	Positive charged surface: 360.325	Negative charged surface: 222.788	Volume: 332.5
Hydrophobic surface: 469.276	Hydrophilic surface: 116.96

Pharmacophoric Properties
Hydrogen bond donors: 2	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.