MMsINC Database Search


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MMsINC code: MMs02812590

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C23H25NO4/c1-5-7-21(25)28-18-12-13-20-19(14-18)22(23(26)27-6-2)16(4)24(20)17-10-8-15(3)9-11-17/h8-14H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.554 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.95941	SlogP: 5.12954	Reactive groups: 0

Topological Properties
Globularity: 0.0493988	Sterimol/B1: 3.28992	Sterimol/B2: 3.58694	Sterimol/B3: 4.1303
Sterimol/B4: 10.8746	Sterimol/L: 18.4546

Surface and Volume Properties
Accessible surface: 709.71	Positive charged surface: 445.518	Negative charged surface: 258.539	Volume: 380
Hydrophobic surface: 592.099	Hydrophilic surface: 117.611

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.