MMsINC Database Search


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MMsINC code: MMs00860762

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C)c1ccc(-n2c3c(cc(O)c4c3cccc4)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C23H21NO4/c1-4-28-23(26)21-14(2)24(15-9-11-16(27-3)12-10-15)22-18-8-6-5-7-17(18)20(25)13-19(21)22/h5-13,25H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.994 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.98129	SlogP: 4.98302	Reactive groups: 0

Topological Properties
Globularity: 0.0598263	Sterimol/B1: 2.62535	Sterimol/B2: 2.99263	Sterimol/B3: 4.81307
Sterimol/B4: 8.59069	Sterimol/L: 17.5688

Surface and Volume Properties
Accessible surface: 642.972	Positive charged surface: 403.775	Negative charged surface: 223.004	Volume: 361.5
Hydrophobic surface: 529.364	Hydrophilic surface: 113.608

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.