MMsINC Database Search


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MMsINC code: MMs02547603

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

ClC=1C=Cc2n(C=1)c(\C=C\C(O)=O)c(n2)-c1ccc(cc1)C

InChI:

InChI=1/C17H13ClN2O2/c1-11-2-4-12(5-3-11)17-14(7-9-16(21)22)20-10-13(18)6-8-15(20)19-17/h2-10H,1H3,(H,21,22)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6913 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.94379	SlogP: 4.12922	Reactive groups: 0

Topological Properties
Globularity: 0.0463622	Sterimol/B1: 2.81732	Sterimol/B2: 3.2816	Sterimol/B3: 3.63131
Sterimol/B4: 7.18723	Sterimol/L: 15.7072

Surface and Volume Properties
Accessible surface: 544.92	Positive charged surface: 261.727	Negative charged surface: 283.194	Volume: 283.625
Hydrophobic surface: 436.253	Hydrophilic surface: 108.667

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

MMs02547604
OAKWOOD-ZINC02599714