MMsINC Database Search


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MMsINC code: MMs00655178

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1cc(cc(OCC)c1O)C1CC(=O)Nc2c1cc1OCOc1c2

InChI:

InChI=1/C18H16ClNO5/c1-2-23-16-4-9(3-12(19)18(16)22)10-6-17(21)20-13-7-15-14(5-11(10)13)24-8-25-15/h3-5,7,10,22H,2,6,8H2,1H3,(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0752 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.00025	SlogP: 3.6471	Reactive groups: 0

Topological Properties
Globularity: 0.161066	Sterimol/B1: 3.10185	Sterimol/B2: 4.12301	Sterimol/B3: 5.23219
Sterimol/B4: 7.63266	Sterimol/L: 14.7889

Surface and Volume Properties
Accessible surface: 573.171	Positive charged surface: 349.405	Negative charged surface: 223.766	Volume: 308.125
Hydrophobic surface: 385.049	Hydrophilic surface: 188.122

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.