MMsINC Database Search


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MMsINC code: MMs02604657

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(C(OCCc3ccccc3)=O)c(nc12)C

InChI:

InChI=1/C23H19NO4/c1-14-8-9-20-18(12-14)21(25)19-13-17(15(2)24-22(19)28-20)23(26)27-11-10-16-6-4-3-5-7-16/h3-9,12-13H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.401 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.05817	SlogP: 4.43461	Reactive groups: 0

Topological Properties
Globularity: 0.0237053	Sterimol/B1: 2.33472	Sterimol/B2: 3.48768	Sterimol/B3: 3.85415
Sterimol/B4: 8.85475	Sterimol/L: 21.0128

Surface and Volume Properties
Accessible surface: 657.338	Positive charged surface: 394.221	Negative charged surface: 263.117	Volume: 357.5
Hydrophobic surface: 567.991	Hydrophilic surface: 89.347

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.