MMsINC Database Search


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MMsINC code: MMs02183829

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(C(C)C)C(=O)C(O)C(NC(OCC)=O)c1ccccc1

InChI:

InChI=1/C15H21NO5/c1-4-20-15(19)16-12(11-8-6-5-7-9-11)13(17)14(18)21-10(2)3/h5-10,12-13,17H,4H2,1-3H3,(H,16,19)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.695 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.79509	SlogP: 1.8818	Reactive groups: 0

Topological Properties
Globularity: 0.15169	Sterimol/B1: 2.34063	Sterimol/B2: 3.6942	Sterimol/B3: 3.89077
Sterimol/B4: 9.91059	Sterimol/L: 14.4972

Surface and Volume Properties
Accessible surface: 554.98	Positive charged surface: 358.717	Negative charged surface: 196.263	Volume: 287.75
Hydrophobic surface: 400.296	Hydrophilic surface: 154.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.