MMsINC Database Search


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MMsINC code: MMs02847888

Type: Neutral
Formula: C₁₉H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)c1c2n(C=CC(OC)=C2)c(CC(O)=O)c1C

InChI:

InChI=1/C19H16ClNO4/c1-11-15(10-17(22)23)21-8-7-14(25-2)9-16(21)18(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2489 kcal/mol

Physical Properties
Molecular Weight: 357.793 g/mol	logS: -4.01359	SlogP: 3.77959	Reactive groups: 0

Topological Properties
Globularity: 0.199565	Sterimol/B1: 2.09255	Sterimol/B2: 2.89991	Sterimol/B3: 5.99677
Sterimol/B4: 9.95827	Sterimol/L: 13.9809

Surface and Volume Properties
Accessible surface: 578.312	Positive charged surface: 308.121	Negative charged surface: 270.191	Volume: 323.75
Hydrophobic surface: 452.308	Hydrophilic surface: 126.004

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02847889
PUBCHEM-ZINC02008705