MMsINC Database Search


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MMsINC code: MMs01263058

Type: Neutral
Formula: C₂₁H₁₈ClNO₆

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)COc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C21H18ClNO6/c1-13-8-20(25)29-18-9-16(6-7-17(13)18)27-12-21(26)28-11-19(24)23-10-14-2-4-15(22)5-3-14/h2-9H,10-12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.881 kcal/mol

Physical Properties
Molecular Weight: 415.829 g/mol	logS: -6.23471	SlogP: 3.1671	Reactive groups: 1

Topological Properties
Globularity: 0.0154963	Sterimol/B1: 1.97399	Sterimol/B2: 3.61755	Sterimol/B3: 3.619
Sterimol/B4: 6.40852	Sterimol/L: 24.4347

Surface and Volume Properties
Accessible surface: 712.584	Positive charged surface: 375.358	Negative charged surface: 337.226	Volume: 367.75
Hydrophobic surface: 535.313	Hydrophilic surface: 177.271

Pharmacophoric Properties
Hydrogen bond donors: 1	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.