MMsINC Database Search


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MMsINC code: MMs00647068

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(CC(=O)Nc1cc(ccc1)C(OCC)=O)c1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C21H25NO4/c1-5-25-21(24)16-7-6-8-17(12-16)22-20(23)13-26-18-9-10-19(14(2)3)15(4)11-18/h6-12,14H,5,13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.592 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -6.11891	SlogP: 4.31262	Reactive groups: 0

Topological Properties
Globularity: 0.0219314	Sterimol/B1: 2.69609	Sterimol/B2: 3.44404	Sterimol/B3: 3.58118
Sterimol/B4: 7.55177	Sterimol/L: 21.1783

Surface and Volume Properties
Accessible surface: 682.081	Positive charged surface: 440.23	Negative charged surface: 241.851	Volume: 357.75
Hydrophobic surface: 526.207	Hydrophilic surface: 155.874

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.