MMsINC Database Search


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MMsINC code: MMs00869942

Type: Neutral
Formula: C₂₇H₂₅NO₄

SMILES:

O1c2c(ccc(OC(=O)c3ccc(cc3)-c3ncc(cc3)CCCCC)c2)C(=CC1=O)C

InChI:

InChI=1/C27H25NO4/c1-3-4-5-6-19-7-14-24(28-17-19)20-8-10-21(11-9-20)27(30)31-22-12-13-23-18(2)15-26(29)32-25(23)16-22/h7-17H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.574 kcal/mol

Physical Properties
Molecular Weight: 427.5 g/mol	logS: -8.57385	SlogP: 6.02277	Reactive groups: 0

Topological Properties
Globularity: 0.0193059	Sterimol/B1: 2.56717	Sterimol/B2: 2.97118	Sterimol/B3: 4.43946
Sterimol/B4: 5.75909	Sterimol/L: 25.816

Surface and Volume Properties
Accessible surface: 759.139	Positive charged surface: 461.069	Negative charged surface: 293.175	Volume: 421
Hydrophobic surface: 626.59	Hydrophilic surface: 132.549

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.