MMsINC Database Search


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MMsINC code: MMs00191653

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1NC(=O)c1cc(OC)ccc1)-c1oc2c(n1)cccc2

InChI:

InChI=1/C21H15ClN2O3/c1-26-15-6-4-5-13(11-15)20(25)23-18-12-14(9-10-16(18)22)21-24-17-7-2-3-8-19(17)27-21/h2-12H,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.658 kcal/mol

Physical Properties
Molecular Weight: 378.815 g/mol	logS: -7.45521	SlogP: 5.4091	Reactive groups: 0

Topological Properties
Globularity: 0.0111192	Sterimol/B1: 2.04724	Sterimol/B2: 2.7871	Sterimol/B3: 3.29843
Sterimol/B4: 9.48567	Sterimol/L: 18.5584

Surface and Volume Properties
Accessible surface: 636.032	Positive charged surface: 350.961	Negative charged surface: 285.071	Volume: 340.75
Hydrophobic surface: 553.052	Hydrophilic surface: 82.98

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.