MMsINC Database Search


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MMsINC code: MMs01253668

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(C)c(OCC(=O)NCC2Oc3c(OC2)cccc3)cc1

InChI:

InChI=1/C18H18ClNO4/c1-12-8-13(19)6-7-15(12)23-11-18(21)20-9-14-10-22-16-4-2-3-5-17(16)24-14/h2-8,14H,9-11H2,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.325 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.54653	SlogP: 2.98342	Reactive groups: 0

Topological Properties
Globularity: 0.0232523	Sterimol/B1: 2.17304	Sterimol/B2: 2.65564	Sterimol/B3: 3.89668
Sterimol/B4: 6.50763	Sterimol/L: 19.5465

Surface and Volume Properties
Accessible surface: 613.396	Positive charged surface: 359.531	Negative charged surface: 253.865	Volume: 317.5
Hydrophobic surface: 548.144	Hydrophilic surface: 65.252

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.