MMsINC Database Search


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MMsINC code: MMs02579354

Type: Neutral
Formula: C₂₁H₁₃ClO₄

SMILES:

Clc1cc2c(OC(=CC2=O)c2c3c(ccc2)cccc3C(O)=O)cc1C

InChI:

InChI=1/C21H13ClO4/c1-11-8-18-15(9-16(11)22)17(23)10-19(26-18)13-6-2-4-12-5-3-7-14(20(12)13)21(24)25/h2-10H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.148 kcal/mol

Physical Properties
Molecular Weight: 364.784 g/mol	logS: -7.29053	SlogP: 5.11602	Reactive groups: 1

Topological Properties
Globularity: 0.0963861	Sterimol/B1: 2.45871	Sterimol/B2: 3.25911	Sterimol/B3: 5.00862
Sterimol/B4: 6.36325	Sterimol/L: 15.4454

Surface and Volume Properties
Accessible surface: 538.82	Positive charged surface: 253.737	Negative charged surface: 274.837	Volume: 316.125
Hydrophobic surface: 454.321	Hydrophilic surface: 84.499

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02579355
OTAVA-ZINC01993790