MMsINC Database Search


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MMsINC code: MMs02695234

Type: Neutral
Formula: C₁₉H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C(Oc1cc2c3CCCCc3oc2cc1)=O

InChI:

InChI=1/C19H15ClO3/c20-13-7-5-12(6-8-13)19(21)22-14-9-10-18-16(11-14)15-3-1-2-4-17(15)23-18/h5-11H,1-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7439 kcal/mol

Physical Properties
Molecular Weight: 326.779 g/mol	logS: -6.76737	SlogP: 5.18414	Reactive groups: 0

Topological Properties
Globularity: 0.0459385	Sterimol/B1: 2.38355	Sterimol/B2: 3.38726	Sterimol/B3: 4.68527
Sterimol/B4: 6.24811	Sterimol/L: 18.4864

Surface and Volume Properties
Accessible surface: 565.83	Positive charged surface: 315.413	Negative charged surface: 245.291	Volume: 297.625
Hydrophobic surface: 522.366	Hydrophilic surface: 43.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.