MMsINC Database Search


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MMsINC code: MMs01608260

Type: Neutral
Formula: C₂₁H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)CNC(=O)COc1cc2OC(=O)C=C(c2cc1)CCC

InChI:

InChI=1/C21H20ClNO4/c1-2-3-15-10-21(25)27-19-11-17(8-9-18(15)19)26-13-20(24)23-12-14-4-6-16(22)7-5-14/h4-11H,2-3,12-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0271 kcal/mol

Physical Properties
Molecular Weight: 385.847 g/mol	logS: -6.85698	SlogP: 4.4041	Reactive groups: 0

Topological Properties
Globularity: 0.0285519	Sterimol/B1: 2.05579	Sterimol/B2: 3.37317	Sterimol/B3: 4.05224
Sterimol/B4: 8.55398	Sterimol/L: 19.8116

Surface and Volume Properties
Accessible surface: 678.557	Positive charged surface: 373.316	Negative charged surface: 305.241	Volume: 354.75
Hydrophobic surface: 522.973	Hydrophilic surface: 155.584

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.