MMsINC Database Search


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MMsINC code: MMs02707081

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1cc(C(OCC(=O)c2cc(ccc2C)C)=O)c(O)cc1

InChI:

InChI=1/C17H15ClO4/c1-10-3-4-11(2)13(7-10)16(20)9-22-17(21)14-8-12(18)5-6-15(14)19/h3-8,19H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4868 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -5.18604	SlogP: 3.70214	Reactive groups: 0

Topological Properties
Globularity: 0.00916279	Sterimol/B1: 2.0915	Sterimol/B2: 2.22583	Sterimol/B3: 2.52646
Sterimol/B4: 7.7645	Sterimol/L: 16.5961

Surface and Volume Properties
Accessible surface: 559.113	Positive charged surface: 294.869	Negative charged surface: 264.245	Volume: 290.375
Hydrophobic surface: 461.31	Hydrophilic surface: 97.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.