MMsINC Database Search


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MMsINC code: MMs00521465

Type: Neutral
Formula: C₁₈H₁₁ClO₄

SMILES:

Clc1ccc(cc1)C1C2=C(OC(=O)C1)c1c(OC2=O)cccc1

InChI:

InChI=1/C18H11ClO4/c19-11-7-5-10(6-8-11)13-9-15(20)23-17-12-3-1-2-4-14(12)22-18(21)16(13)17/h1-8,13H,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.86 kcal/mol

Physical Properties
Molecular Weight: 326.735 g/mol	logS: -6.0435	SlogP: 3.7008	Reactive groups: 0

Topological Properties
Globularity: 0.0954663	Sterimol/B1: 3.57648	Sterimol/B2: 3.99775	Sterimol/B3: 4.41641
Sterimol/B4: 5.98137	Sterimol/L: 15.0081

Surface and Volume Properties
Accessible surface: 514.294	Positive charged surface: 243.193	Negative charged surface: 271.101	Volume: 278.5
Hydrophobic surface: 417.065	Hydrophilic surface: 97.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.