MMsINC Database Search


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MMsINC code: MMs00427201

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(cc(OC)c1OC(C)C)C1Oc2c(cccc2)C(=O)N1

InChI:

InChI=1/C18H18ClNO4/c1-10(2)23-16-13(19)8-11(9-15(16)22-3)18-20-17(21)12-6-4-5-7-14(12)24-18/h4-10,18H,1-3H3,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9978 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.86833	SlogP: 4.0523	Reactive groups: 0

Topological Properties
Globularity: 0.0395815	Sterimol/B1: 2.70096	Sterimol/B2: 3.17289	Sterimol/B3: 3.45167
Sterimol/B4: 7.63726	Sterimol/L: 17.3458

Surface and Volume Properties
Accessible surface: 580.565	Positive charged surface: 352.576	Negative charged surface: 227.989	Volume: 316.875
Hydrophobic surface: 464.703	Hydrophilic surface: 115.862

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.