MMsINC Database Search


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MMsINC code: MMs01673614

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccccc1OCCO\N=C(\C)/c1cc2OCCOc2cc1

InChI:

InChI=1/C18H18ClNO4/c1-13(14-6-7-17-18(12-14)23-9-8-22-17)20-24-11-10-21-16-5-3-2-4-15(16)19/h2-7,12H,8-11H2,1H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.311 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.75331	SlogP: 3.9308	Reactive groups: 0

Topological Properties
Globularity: 0.0357329	Sterimol/B1: 2.28858	Sterimol/B2: 2.56025	Sterimol/B3: 5.47593
Sterimol/B4: 6.27384	Sterimol/L: 20.0975

Surface and Volume Properties
Accessible surface: 624.192	Positive charged surface: 396.811	Negative charged surface: 227.38	Volume: 318.625
Hydrophobic surface: 588.963	Hydrophilic surface: 35.229

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.