MMsINC Database Search


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MMsINC code: MMs02818321

Type: Neutral
Formula: C₂₆H₂₁NO₅

SMILES:

O(C)c1ccccc1Cn1c2c(c3c1ccc(O)c3C(OC)=O)Cc1c(cccc1)C2=O

InChI:

InChI=1/C26H21NO5/c1-31-21-10-6-4-8-16(21)14-27-19-11-12-20(28)23(26(30)32-2)22(19)18-13-15-7-3-5-9-17(15)25(29)24(18)27/h3-12,28H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.653 kcal/mol

Physical Properties
Molecular Weight: 427.456 g/mol	logS: -5.79001	SlogP: 4.59197	Reactive groups: 0

Topological Properties
Globularity: 0.0867056	Sterimol/B1: 3.44125	Sterimol/B2: 4.16961	Sterimol/B3: 4.87434
Sterimol/B4: 8.71823	Sterimol/L: 14.1987

Surface and Volume Properties
Accessible surface: 647.925	Positive charged surface: 414.788	Negative charged surface: 227.758	Volume: 397.5
Hydrophobic surface: 539.347	Hydrophilic surface: 108.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.