MMsINC Database Search


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MMsINC code: MMs02794405

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1cc(ccc1)CCC(Oc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C17H15ClO4/c1-21-17(20)13-6-8-15(9-7-13)22-16(19)10-5-12-3-2-4-14(18)11-12/h2-4,6-9,11H,5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5852 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -4.55835	SlogP: 3.66477	Reactive groups: 0

Topological Properties
Globularity: 0.0193206	Sterimol/B1: 2.49267	Sterimol/B2: 3.47799	Sterimol/B3: 4.20567
Sterimol/B4: 4.32816	Sterimol/L: 19.5459

Surface and Volume Properties
Accessible surface: 583.466	Positive charged surface: 327.462	Negative charged surface: 256.003	Volume: 291.5
Hydrophobic surface: 509.155	Hydrophilic surface: 74.311

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.