MMsINC Database Search


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MMsINC code: MMs03406887

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O(C(=O)C)CCOCn1cc(c2c1cccc2)C(=O)C

InChI:

InChI=1/C15H17NO4/c1-11(17)14-9-16(10-19-7-8-20-12(2)18)15-6-4-3-5-13(14)15/h3-6,9H,7-8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2605 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -2.14473	SlogP: 2.6475	Reactive groups: 0

Topological Properties
Globularity: 0.0539785	Sterimol/B1: 2.52721	Sterimol/B2: 2.63092	Sterimol/B3: 4.19834
Sterimol/B4: 8.11377	Sterimol/L: 15.6304

Surface and Volume Properties
Accessible surface: 541.69	Positive charged surface: 334.905	Negative charged surface: 201.481	Volume: 267
Hydrophobic surface: 438.28	Hydrophilic surface: 103.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.