MMsINC Database Search


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MMsINC code: MMs02836422

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OC)=O)C(=O)N(C1=O)c1cccc(C)c1C

InChI:

InChI=1/C20H17ClN2O4/c1-11-6-4-9-15(12(11)2)23-18(24)16(21)17(19(23)25)22-14-8-5-7-13(10-14)20(26)27-3/h4-10,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.207 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -6.02625	SlogP: 3.63464	Reactive groups: 1

Topological Properties
Globularity: 0.0731433	Sterimol/B1: 2.19635	Sterimol/B2: 4.73082	Sterimol/B3: 5.24835
Sterimol/B4: 6.74617	Sterimol/L: 18.6967

Surface and Volume Properties
Accessible surface: 638.777	Positive charged surface: 338.854	Negative charged surface: 299.924	Volume: 345.5
Hydrophobic surface: 527.245	Hydrophilic surface: 111.532

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.