MMsINC Database Search


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MMsINC code: MMs03547127

Type: Neutral
Formula: C₁₈H₁₃ClO₂

SMILES:

Clc1c2c(c3c(cc2)C(O)C(O)C=C3)cc2c1cccc2

InChI:

InChI=1/C18H13ClO2/c19-17-11-4-2-1-3-10(11)9-15-12-7-8-16(20)18(21)14(12)6-5-13(15)17/h1-9,16,18,20-21H/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4879 kcal/mol

Physical Properties
Molecular Weight: 296.753 g/mol	logS: -6.07163	SlogP: 4.163	Reactive groups: 0

Topological Properties
Globularity: 0.0417608	Sterimol/B1: 2.84901	Sterimol/B2: 3.37425	Sterimol/B3: 3.71717
Sterimol/B4: 6.84233	Sterimol/L: 14.2049

Surface and Volume Properties
Accessible surface: 495.823	Positive charged surface: 244.769	Negative charged surface: 228.912	Volume: 272
Hydrophobic surface: 389.354	Hydrophilic surface: 106.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.