MMsINC Database Search


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MMsINC code: MMs02575826

Type: Neutral
Formula: C₂₅H₂₀ClNO₄

SMILES:

Clc1ccc(cc1)C=1Oc2c(cccc2)C(=O)C=1OCC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C25H20ClNO4/c1-15-11-16(2)13-19(12-15)27-22(28)14-30-25-23(29)20-5-3-4-6-21(20)31-24(25)17-7-9-18(26)10-8-17/h3-13H,14H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.658 kcal/mol

Physical Properties
Molecular Weight: 433.891 g/mol	logS: -8.31346	SlogP: 5.55604	Reactive groups: 1

Topological Properties
Globularity: 0.072128	Sterimol/B1: 2.42728	Sterimol/B2: 2.66229	Sterimol/B3: 6.04095
Sterimol/B4: 9.96224	Sterimol/L: 19.1866

Surface and Volume Properties
Accessible surface: 725.394	Positive charged surface: 388.93	Negative charged surface: 336.464	Volume: 399.375
Hydrophobic surface: 647.786	Hydrophilic surface: 77.608

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.