MMsINC Database Search


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MMsINC code: MMs00873089

Type: Neutral
Formula: C₂₆H₂₄O₄

SMILES:

o1c2c(cc(OCc3cc(ccc3C)C)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C26H24O4/c1-4-28-26(27)24-22-15-21(29-16-20-14-17(2)10-11-18(20)3)12-13-23(22)30-25(24)19-8-6-5-7-9-19/h5-15H,4,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.558 kcal/mol

Physical Properties
Molecular Weight: 400.474 g/mol	logS: -8.70045	SlogP: 6.73874	Reactive groups: 0

Topological Properties
Globularity: 0.0186915	Sterimol/B1: 2.07991	Sterimol/B2: 2.49983	Sterimol/B3: 4.86378
Sterimol/B4: 9.57067	Sterimol/L: 19.8509

Surface and Volume Properties
Accessible surface: 714.99	Positive charged surface: 416.201	Negative charged surface: 293.82	Volume: 399
Hydrophobic surface: 650.486	Hydrophilic surface: 64.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.