MMsINC Database Search


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MMsINC code: MMs03773155

Type: Neutral
Formula: C₂₃H₁₈ClNO₄

SMILES:

Clc1ccccc1OCCOC(=O)c1cc(nc2c1cccc2)-c1oc(cc1)C

InChI:

InChI=1/C23H18ClNO4/c1-15-10-11-22(29-15)20-14-17(16-6-2-4-8-19(16)25-20)23(26)28-13-12-27-21-9-5-3-7-18(21)24/h2-11,14H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.335 kcal/mol

Physical Properties
Molecular Weight: 407.853 g/mol	logS: -7.21018	SlogP: 5.69242	Reactive groups: 0

Topological Properties
Globularity: 0.0405208	Sterimol/B1: 2.38777	Sterimol/B2: 2.74541	Sterimol/B3: 5.24975
Sterimol/B4: 11.1151	Sterimol/L: 17.8052

Surface and Volume Properties
Accessible surface: 710.243	Positive charged surface: 380.628	Negative charged surface: 324.08	Volume: 373.875
Hydrophobic surface: 655.437	Hydrophilic surface: 54.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.