MMsINC Database Search


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MMsINC code: MMs00002316

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

O(CCC)c1c2cc([nH]c2ccc1)C(OC)=O

InChI:

InChI=1/C13H15NO3/c1-3-7-17-12-6-4-5-10-9(12)8-11(14-10)13(15)16-2/h4-6,8,14H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9721 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.78879	SlogP: 2.7433	Reactive groups: 0

Topological Properties
Globularity: 0.0136006	Sterimol/B1: 2.3786	Sterimol/B2: 2.38204	Sterimol/B3: 2.60375
Sterimol/B4: 6.84257	Sterimol/L: 15.9667

Surface and Volume Properties
Accessible surface: 486.611	Positive charged surface: 329.775	Negative charged surface: 150.297	Volume: 231.75
Hydrophobic surface: 387.019	Hydrophilic surface: 99.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.