MMsINC Database Search


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MMsINC code: MMs00751970

Type: Neutral
Formula: C₂₁H₂₉NO₄

SMILES:

O(C(=O)CCCC(=O)NC1CCCCC1)CC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H29NO4/c1-15-11-12-17(13-16(15)2)19(23)14-26-21(25)10-6-9-20(24)22-18-7-4-3-5-8-18/h11-13,18H,3-10,14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7366 kcal/mol

Physical Properties
Molecular Weight: 359.466 g/mol	logS: -4.65512	SlogP: 3.64854	Reactive groups: 1

Topological Properties
Globularity: 0.0132427	Sterimol/B1: 2.63101	Sterimol/B2: 2.9786	Sterimol/B3: 3.50028
Sterimol/B4: 5.46839	Sterimol/L: 23.4626

Surface and Volume Properties
Accessible surface: 697.688	Positive charged surface: 483.218	Negative charged surface: 214.47	Volume: 369.25
Hydrophobic surface: 580.572	Hydrophilic surface: 117.116

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.