MMsINC Database Search


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MMsINC code: MMs02960071

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

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

InChI:

InChI=1/C15H21NO5/c1-2-9-21-12-5-3-11(4-6-12)14(18)7-8-16-13(10-17)15(19)20/h3-6,13,16-17H,2,7-10H2,1H3,(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1964 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -1.71131	SlogP: 1.0833	Reactive groups: 0

Topological Properties
Globularity: 0.0305291	Sterimol/B1: 2.31914	Sterimol/B2: 3.18914	Sterimol/B3: 3.91258
Sterimol/B4: 6.68483	Sterimol/L: 19.2611

Surface and Volume Properties
Accessible surface: 582.901	Positive charged surface: 398.366	Negative charged surface: 184.534	Volume: 285.875
Hydrophobic surface: 371.141	Hydrophilic surface: 211.76

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.