MMsINC Database Search


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MMsINC code: MMs01790038

Type: Neutral
Formula: C₂₂H₁₆ClNO₄

SMILES:

Clc1cc(N2Cc3c4OC(=O)c5c(-c4ccc3OC2)cccc5)ccc1OC

InChI:

InChI=1/C22H16ClNO4/c1-26-20-8-6-13(10-18(20)23)24-11-17-19(27-12-24)9-7-15-14-4-2-3-5-16(14)22(25)28-21(15)17/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.24 kcal/mol

Physical Properties
Molecular Weight: 393.826 g/mol	logS: -7.07626	SlogP: 5.1711	Reactive groups: 0

Topological Properties
Globularity: 0.010797	Sterimol/B1: 2.50666	Sterimol/B2: 3.25813	Sterimol/B3: 4.59231
Sterimol/B4: 6.20576	Sterimol/L: 19.3274

Surface and Volume Properties
Accessible surface: 614.205	Positive charged surface: 334.351	Negative charged surface: 269.828	Volume: 347.875
Hydrophobic surface: 526.58	Hydrophilic surface: 87.625

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: 0

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Ions/Tautomers related molecules: no related molecules available.