MMsINC Database Search


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MMsINC code: MMs02627381

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O(C(=O)C)c1ccc(cc1)C(=O)N(CCC)CCC

InChI:

InChI=1/C15H21NO3/c1-4-10-16(11-5-2)15(18)13-6-8-14(9-7-13)19-12(3)17/h6-9H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9932 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.8365	SlogP: 2.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0611913	Sterimol/B1: 2.68533	Sterimol/B2: 3.11489	Sterimol/B3: 3.8022
Sterimol/B4: 7.11523	Sterimol/L: 15.8629

Surface and Volume Properties
Accessible surface: 522.756	Positive charged surface: 337.315	Negative charged surface: 185.441	Volume: 271.5
Hydrophobic surface: 407.544	Hydrophilic surface: 115.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.