MMsINC Database Search


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MMsINC code: MMs02960019

Type: Neutral
Formula: C₂₀H₃₁NO₄

SMILES:

O(CCC(C)C)c1ccc(cc1)C(=O)CCNC(C(CC)C)C(O)=O

InChI:

InChI=1/C20H31NO4/c1-5-15(4)19(20(23)24)21-12-10-18(22)16-6-8-17(9-7-16)25-13-11-14(2)3/h6-9,14-15,19,21H,5,10-13H2,1-4H3,(H,23,24)/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6689 kcal/mol

Physical Properties
Molecular Weight: 349.471 g/mol	logS: -4.19026	SlogP: 3.7732	Reactive groups: 0

Topological Properties
Globularity: 0.0251188	Sterimol/B1: 2.41802	Sterimol/B2: 2.90082	Sterimol/B3: 5.01134
Sterimol/B4: 7.10015	Sterimol/L: 21.89

Surface and Volume Properties
Accessible surface: 679.951	Positive charged surface: 465.155	Negative charged surface: 214.796	Volume: 364.625
Hydrophobic surface: 483.77	Hydrophilic surface: 196.181

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.