MMsINC Database Search


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MMsINC code: MMs02988926

Type: Neutral
Formula: C₂₁H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(Oc1ccc(cc1)\C=N\c1ccc(cc1O)C)=O

InChI:

InChI=1/C21H16ClNO3/c1-14-2-11-19(20(24)12-14)23-13-15-3-9-18(10-4-15)26-21(25)16-5-7-17(22)8-6-16/h2-13,24H,1H3/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.719 kcal/mol

Physical Properties
Molecular Weight: 365.816 g/mol	logS: -6.26994	SlogP: 5.32382	Reactive groups: 0

Topological Properties
Globularity: 0.0269175	Sterimol/B1: 3.27348	Sterimol/B2: 3.43022	Sterimol/B3: 3.56397
Sterimol/B4: 4.29603	Sterimol/L: 22.591

Surface and Volume Properties
Accessible surface: 656.603	Positive charged surface: 336.927	Negative charged surface: 319.676	Volume: 341
Hydrophobic surface: 565.315	Hydrophilic surface: 91.288

Pharmacophoric Properties
Hydrogen bond donors: 1	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.