MMsINC Database Search


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MMsINC code: MMs02960008

Type: Neutral
Formula: C₂₀H₃₁NO₄

SMILES:

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

InChI:

InChI=1/C20H31NO4/c1-14(2)10-12-25-17-7-5-16(6-8-17)19(22)9-11-21-18(20(23)24)13-15(3)4/h5-8,14-15,18,21H,9-13H2,1-4H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9327 kcal/mol

Physical Properties
Molecular Weight: 349.471 g/mol	logS: -4.50371	SlogP: 3.7732	Reactive groups: 0

Topological Properties
Globularity: 0.0470915	Sterimol/B1: 2.87335	Sterimol/B2: 3.65792	Sterimol/B3: 5.82845
Sterimol/B4: 6.47104	Sterimol/L: 20.1627

Surface and Volume Properties
Accessible surface: 688.434	Positive charged surface: 467.679	Negative charged surface: 220.755	Volume: 365.125
Hydrophobic surface: 475.228	Hydrophilic surface: 213.206

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.