MMsINC Database Search


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MMsINC code: MMs02602704

Type: Neutral
Formula: C₁₉H₁₅ClO₅

SMILES:

Clc1ccccc1C=1Oc2c(cc(cc2C)C)C(=O)C=1OCC(O)=O

InChI:

InChI=1/C19H15ClO5/c1-10-7-11(2)17-13(8-10)16(23)19(24-9-15(21)22)18(25-17)12-5-3-4-6-14(12)20/h3-8H,9H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3412 kcal/mol

Physical Properties
Molecular Weight: 358.777 g/mol	logS: -5.99942	SlogP: 4.00194	Reactive groups: 1

Topological Properties
Globularity: 0.0612056	Sterimol/B1: 3.47439	Sterimol/B2: 3.85986	Sterimol/B3: 4.09752
Sterimol/B4: 6.11343	Sterimol/L: 14.6274

Surface and Volume Properties
Accessible surface: 568.814	Positive charged surface: 308.057	Negative charged surface: 260.756	Volume: 316.875
Hydrophobic surface: 437.22	Hydrophilic surface: 131.594

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

MMs02602705
OTAVA-ZINC05556462