MMsINC Database Search


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MMsINC code: MMs01755747

Type: Neutral
Formula: C₂₁H₁₈ClNO₆

SMILES:

ClC=1C(Oc2c(ccc(OC(=O)C(NC(OCc3ccccc3)=O)C)c2)C=1C)=O

InChI:

InChI=1/C21H18ClNO6/c1-12-16-9-8-15(10-17(16)29-20(25)18(12)22)28-19(24)13(2)23-21(26)27-11-14-6-4-3-5-7-14/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7215 kcal/mol

Physical Properties
Molecular Weight: 415.829 g/mol	logS: -6.30944	SlogP: 4.171	Reactive groups: 0

Topological Properties
Globularity: 0.043349	Sterimol/B1: 2.53966	Sterimol/B2: 2.9192	Sterimol/B3: 4.84516
Sterimol/B4: 7.77349	Sterimol/L: 21.1978

Surface and Volume Properties
Accessible surface: 686.79	Positive charged surface: 363.976	Negative charged surface: 322.814	Volume: 367.125
Hydrophobic surface: 517.036	Hydrophilic surface: 169.754

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.