MMsINC Database Search


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MMsINC code: MMs03258262

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)c1cc(N(C)C)ccc1

InChI:

InChI=1/C23H25NO4/c1-14(2)19-12-20-17(11-22(25)28-21(20)9-15(19)3)13-27-23(26)16-7-6-8-18(10-16)24(4)5/h6-12,14H,13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.239 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -6.86235	SlogP: 4.34382	Reactive groups: 0

Topological Properties
Globularity: 0.0181435	Sterimol/B1: 3.57705	Sterimol/B2: 3.64797	Sterimol/B3: 5.50771
Sterimol/B4: 6.20351	Sterimol/L: 19.3611

Surface and Volume Properties
Accessible surface: 668.357	Positive charged surface: 430.633	Negative charged surface: 237.724	Volume: 378
Hydrophobic surface: 521.354	Hydrophilic surface: 147.003

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.