MMsINC Database Search


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MMsINC code: MMs00607808

Type: Neutral
Formula: C₁₈H₁₉ClO₄

SMILES:

Clc1cc2c(OC(=O)C=C2CC)cc1OC(=O)C1CCCCC1

InChI:

InChI=1/C18H19ClO4/c1-2-11-8-17(20)22-15-10-16(14(19)9-13(11)15)23-18(21)12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5127 kcal/mol

Physical Properties
Molecular Weight: 334.799 g/mol	logS: -6.55159	SlogP: 4.5381	Reactive groups: 0

Topological Properties
Globularity: 0.0572686	Sterimol/B1: 2.47077	Sterimol/B2: 2.56203	Sterimol/B3: 4.55234
Sterimol/B4: 7.13747	Sterimol/L: 16.2663

Surface and Volume Properties
Accessible surface: 565.86	Positive charged surface: 342.103	Negative charged surface: 223.758	Volume: 306.375
Hydrophobic surface: 449.66	Hydrophilic surface: 116.2

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.