MMsINC Database Search


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MMsINC code: MMs02836442

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

ClC1=C(Nc2cc(ccc2)C(OC)=O)C(=O)N(C1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H17ClN2O4/c1-11-7-8-15(9-12(11)2)23-18(24)16(21)17(19(23)25)22-14-6-4-5-13(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)=114.559 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -6.3397	SlogP: 3.63464	Reactive groups: 1

Topological Properties
Globularity: 0.0300548	Sterimol/B1: 2.21994	Sterimol/B2: 2.60999	Sterimol/B3: 4.09507
Sterimol/B4: 8.60097	Sterimol/L: 19.2757

Surface and Volume Properties
Accessible surface: 634.786	Positive charged surface: 349.056	Negative charged surface: 285.73	Volume: 344.5
Hydrophobic surface: 519.429	Hydrophilic surface: 115.357

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.