MMsINC Database Search


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MMsINC code: MMs01441419

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₅

SMILES:

Clc1c(cccc1Cl)C(OC(C(=O)c1[nH]c(C)c(C(OC)=O)c1C)C)=O

InChI:

InChI=1/C18H17Cl2NO5/c1-8-13(18(24)25-4)9(2)21-15(8)16(22)10(3)26-17(23)11-6-5-7-12(19)14(11)20/h5-7,10,21H,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2204 kcal/mol

Physical Properties
Molecular Weight: 398.242 g/mol	logS: -5.11338	SlogP: 4.15314	Reactive groups: 0

Topological Properties
Globularity: 0.0377405	Sterimol/B1: 1.969	Sterimol/B2: 3.40053	Sterimol/B3: 4.27675
Sterimol/B4: 7.18553	Sterimol/L: 19.6199

Surface and Volume Properties
Accessible surface: 649.344	Positive charged surface: 336.734	Negative charged surface: 312.61	Volume: 344.375
Hydrophobic surface: 528.296	Hydrophilic surface: 121.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.