MMsINC Database Search


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MMsINC code: MMs03689318

Type: Neutral
Formula: C₂₁H₂₀ClNO₆

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)NCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H20ClNO6/c1-12-6-21(25)29-17-9-18(15(22)8-14(12)17)28-11-20(24)23-10-13-4-5-16(26-2)19(7-13)27-3/h4-9H,10-11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.205 kcal/mol

Physical Properties
Molecular Weight: 417.845 g/mol	logS: -5.9273	SlogP: 3.6411	Reactive groups: 0

Topological Properties
Globularity: 0.0628333	Sterimol/B1: 4.0991	Sterimol/B2: 5.46147	Sterimol/B3: 5.54593
Sterimol/B4: 5.71253	Sterimol/L: 20.8083

Surface and Volume Properties
Accessible surface: 699.268	Positive charged surface: 439.032	Negative charged surface: 260.235	Volume: 371.5
Hydrophobic surface: 558.443	Hydrophilic surface: 140.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.