MMsINC Database Search


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MMsINC code: MMs00506684

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C26H25NO4/c1-3-30-26(29)25-18(2)27(24-14-11-21(28)17-23(24)25)15-16-31-22-12-9-20(10-13-22)19-7-5-4-6-8-19/h4-14,17,28H,3,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.123 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -6.50027	SlogP: 5.84442	Reactive groups: 0

Topological Properties
Globularity: 0.0994699	Sterimol/B1: 2.22872	Sterimol/B2: 4.34699	Sterimol/B3: 5.50462
Sterimol/B4: 10.0946	Sterimol/L: 19.4396

Surface and Volume Properties
Accessible surface: 746.633	Positive charged surface: 421.129	Negative charged surface: 310.637	Volume: 412.25
Hydrophobic surface: 627.539	Hydrophilic surface: 119.094

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.