MMsINC Database Search


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MMsINC code: MMs01724724

Type: Neutral
Formula: C₁₆H₁₂ClNO₃

SMILES:

Clc1ccc(cc1)-c1oc2c(n1)cc(cc2)C(C(O)=O)C

InChI:

InChI=1/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5589 kcal/mol

Physical Properties
Molecular Weight: 301.729 g/mol	logS: -5.66748	SlogP: 4.3363	Reactive groups: 0

Topological Properties
Globularity: 0.0375486	Sterimol/B1: 2.36495	Sterimol/B2: 3.63114	Sterimol/B3: 4.68743
Sterimol/B4: 5.02752	Sterimol/L: 17.6765

Surface and Volume Properties
Accessible surface: 526.664	Positive charged surface: 272.323	Negative charged surface: 254.341	Volume: 266.5
Hydrophobic surface: 381.196	Hydrophilic surface: 145.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01724725
FDA-ZINC00000070