MMsINC Database Search


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MMsINC code: MMs02091446

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1cc(ccc1)C=1C(Oc2c(cc(O)cc2)C=1C)=O

InChI:

InChI=1/C16H11ClO3/c1-9-13-8-12(18)5-6-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5397 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -5.25123	SlogP: 3.8953	Reactive groups: 0

Topological Properties
Globularity: 0.0614377	Sterimol/B1: 2.41348	Sterimol/B2: 2.56569	Sterimol/B3: 4.65946
Sterimol/B4: 6.01873	Sterimol/L: 14.2727

Surface and Volume Properties
Accessible surface: 481.583	Positive charged surface: 222.378	Negative charged surface: 259.205	Volume: 255.375
Hydrophobic surface: 374.301	Hydrophilic surface: 107.282

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.