MMsINC Database Search


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MMsINC code: MMs00774027

Type: Neutral
Formula: C₂₃H₁₇NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)Nc1cc2c(cc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C23H17NO5/c1-28-15-9-13(10-16(12-15)29-2)23(27)24-14-7-8-19-20(11-14)22(26)18-6-4-3-5-17(18)21(19)25/h3-12H,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.709 kcal/mol

Physical Properties
Molecular Weight: 387.391 g/mol	logS: -5.95575	SlogP: 3.7315	Reactive groups: 0

Topological Properties
Globularity: 0.0133355	Sterimol/B1: 2.15343	Sterimol/B2: 2.85883	Sterimol/B3: 3.61735
Sterimol/B4: 6.73802	Sterimol/L: 20.4524

Surface and Volume Properties
Accessible surface: 639.998	Positive charged surface: 399.965	Negative charged surface: 240.033	Volume: 354
Hydrophobic surface: 511.019	Hydrophilic surface: 128.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.