MMsINC Database Search


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MMsINC code: MMs02988944

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C15H21NO4/c1-10(2)14(15(18)19)16-9-8-13(17)11-4-6-12(20-3)7-5-11/h4-7,10,14,16H,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2695 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.11562	SlogP: 1.9668	Reactive groups: 0

Topological Properties
Globularity: 0.0455935	Sterimol/B1: 2.41978	Sterimol/B2: 3.30935	Sterimol/B3: 4.8917
Sterimol/B4: 5.16322	Sterimol/L: 17.3272

Surface and Volume Properties
Accessible surface: 541.801	Positive charged surface: 371.208	Negative charged surface: 170.593	Volume: 276.75
Hydrophobic surface: 375.09	Hydrophilic surface: 166.711

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.