MMsINC Database Search


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MMsINC code: MMs01791130

Type: Neutral
Formula: C₂₁H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CCN1Cc2c3OC(=O)C(C)=C(c3ccc2OC1)C

InChI:

InChI=1/C21H20ClNO3/c1-13-14(2)21(24)26-20-17(13)7-8-19-18(20)11-23(12-25-19)10-9-15-3-5-16(22)6-4-15/h3-8H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8703 kcal/mol

Physical Properties
Molecular Weight: 369.848 g/mol	logS: -5.45818	SlogP: 4.71337	Reactive groups: 0

Topological Properties
Globularity: 0.0290842	Sterimol/B1: 3.3161	Sterimol/B2: 3.5438	Sterimol/B3: 4.60217
Sterimol/B4: 5.66775	Sterimol/L: 19.4173

Surface and Volume Properties
Accessible surface: 618.616	Positive charged surface: 349.56	Negative charged surface: 269.056	Volume: 344.5
Hydrophobic surface: 538.354	Hydrophilic surface: 80.262

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.