MMsINC Database Search


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MMsINC code: MMs02795546

Type: Neutral
Formula: C₂₆H₂₅NO₄

SMILES:

O(Cc1ccccc1)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C26H25NO4/c1-4-30-26(28)25-18(2)27(20-10-12-21(29-3)13-11-20)24-15-14-22(16-23(24)25)31-17-19-8-6-5-7-9-19/h5-16H,4,17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.875 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -6.28364	SlogP: 5.96962	Reactive groups: 0

Topological Properties
Globularity: 0.0551346	Sterimol/B1: 2.49592	Sterimol/B2: 2.92955	Sterimol/B3: 4.71029
Sterimol/B4: 12.7945	Sterimol/L: 19.7785

Surface and Volume Properties
Accessible surface: 748.471	Positive charged surface: 468.906	Negative charged surface: 273.865	Volume: 412.875
Hydrophobic surface: 670.221	Hydrophilic surface: 78.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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.