MMsINC Database Search


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MMsINC code: MMs01738497

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O(C(=O)c1c2[nH]cc(c2ccc1)CCC(=O)C)C

InChI:

InChI=1/C14H15NO3/c1-9(16)6-7-10-8-15-13-11(10)4-3-5-12(13)14(17)18-2/h3-5,8,15H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1776 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -2.31217	SlogP: 2.47607	Reactive groups: 1

Topological Properties
Globularity: 0.0499865	Sterimol/B1: 2.38782	Sterimol/B2: 4.28734	Sterimol/B3: 4.58491
Sterimol/B4: 4.75545	Sterimol/L: 16.4416

Surface and Volume Properties
Accessible surface: 482.255	Positive charged surface: 321.129	Negative charged surface: 156.886	Volume: 238.375
Hydrophobic surface: 373.234	Hydrophilic surface: 109.021

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.