MMsINC Database Search


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MMsINC code: MMs02727054

Type: Neutral
Formula: C₂₃H₂₀ClNO₃

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)C(Oc2ccccc2C)C)cc1

InChI:

InChI=1/C23H20ClNO3/c1-15-8-6-7-11-21(15)28-16(2)23(27)25-20-13-12-18(24)14-19(20)22(26)17-9-4-3-5-10-17/h3-14,16H,1-2H3,(H,25,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.681 kcal/mol

Physical Properties
Molecular Weight: 393.87 g/mol	logS: -6.72647	SlogP: 5.28542	Reactive groups: 0

Topological Properties
Globularity: 0.119678	Sterimol/B1: 2.53869	Sterimol/B2: 4.92208	Sterimol/B3: 6.00431
Sterimol/B4: 7.57578	Sterimol/L: 16.4004

Surface and Volume Properties
Accessible surface: 640.558	Positive charged surface: 320.988	Negative charged surface: 319.569	Volume: 372.125
Hydrophobic surface: 567.248	Hydrophilic surface: 73.31

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

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Ions/Tautomers related molecules: no related molecules available.