MMsINC Database Search


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MMsINC code: MMs02702823

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1cc(ccc1)C(OCC(=O)c1cc2CCCCc2cc1)=O

InChI:

InChI=1/C19H17ClO3/c20-17-7-3-6-16(11-17)19(22)23-12-18(21)15-9-8-13-4-1-2-5-14(13)10-15/h3,6-11H,1-2,4-5,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6982 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -6.47639	SlogP: 4.25844	Reactive groups: 0

Topological Properties
Globularity: 0.0095884	Sterimol/B1: 2.93765	Sterimol/B2: 2.96574	Sterimol/B3: 3.65663
Sterimol/B4: 5.97726	Sterimol/L: 18.8375

Surface and Volume Properties
Accessible surface: 582.649	Positive charged surface: 316.469	Negative charged surface: 266.179	Volume: 309.125
Hydrophobic surface: 510.527	Hydrophilic surface: 72.122

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.