MMsINC Database Search


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MMsINC code: MMs02719951

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1cc2C=C(C(=O)NC(C)c3ccc(cc3)C(C)C)C(Oc2cc1)=O

InChI:

InChI=1/C21H20ClNO3/c1-12(2)14-4-6-15(7-5-14)13(3)23-20(24)18-11-16-10-17(22)8-9-19(16)26-21(18)25/h4-13H,1-3H3,(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7522 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -7.28692	SlogP: 4.7387	Reactive groups: 0

Topological Properties
Globularity: 0.0399374	Sterimol/B1: 2.44609	Sterimol/B2: 2.44776	Sterimol/B3: 4.4746
Sterimol/B4: 7.52269	Sterimol/L: 19.9021

Surface and Volume Properties
Accessible surface: 642.873	Positive charged surface: 339.409	Negative charged surface: 303.464	Volume: 347.75
Hydrophobic surface: 499.653	Hydrophilic surface: 143.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.