MMsINC Database Search


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MMsINC code: MMs00789798

Type: Neutral
Formula: C₁₈H₁₃ClO₄

SMILES:

Clc1ccc(cc1)C(Oc1cc2OC(=O)C=C(c2cc1)CC)=O

InChI:

InChI=1/C18H13ClO4/c1-2-11-9-17(20)23-16-10-14(7-8-15(11)16)22-18(21)12-3-5-13(19)6-4-12/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2931 kcal/mol

Physical Properties
Molecular Weight: 328.751 g/mol	logS: -6.46497	SlogP: 4.2716	Reactive groups: 0

Topological Properties
Globularity: 0.0418185	Sterimol/B1: 2.24564	Sterimol/B2: 2.94126	Sterimol/B3: 3.65808
Sterimol/B4: 7.00276	Sterimol/L: 17.8053

Surface and Volume Properties
Accessible surface: 568.115	Positive charged surface: 270.912	Negative charged surface: 297.203	Volume: 295.5
Hydrophobic surface: 450.325	Hydrophilic surface: 117.79

Pharmacophoric Properties
Hydrogen bond donors: 0	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.