MMsINC Database Search


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MMsINC code: MMs02565597

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O1c2c(ccc(c2)C)C(=O)C(OCC(=O)N(CC)CC)=C1c1ccc(cc1)C

InChI:

InChI=1/C23H25NO4/c1-5-24(6-2)20(25)14-27-23-21(26)18-12-9-16(4)13-19(18)28-22(23)17-10-7-15(3)8-11-17/h7-13H,5-6,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.409 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -6.30374	SlogP: 4.13234	Reactive groups: 1

Topological Properties
Globularity: 0.0997396	Sterimol/B1: 2.22754	Sterimol/B2: 2.86341	Sterimol/B3: 5.90012
Sterimol/B4: 10.694	Sterimol/L: 17.1605

Surface and Volume Properties
Accessible surface: 672.082	Positive charged surface: 428.308	Negative charged surface: 243.774	Volume: 378.5
Hydrophobic surface: 566.031	Hydrophilic surface: 106.051

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.