MMsINC Database Search


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MMsINC code: MMs02630898

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

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

InChI:

InChI=1/C15H17NO3/c1-4-10-16(11-5-2)15(18)13-6-8-14(9-7-13)19-12(3)17/h4-9H,1-2,10-11H2,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9479 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -2.771	SlogP: 2.4261	Reactive groups: 0

Topological Properties
Globularity: 0.0761836	Sterimol/B1: 2.92688	Sterimol/B2: 4.04849	Sterimol/B3: 4.98163
Sterimol/B4: 5.01762	Sterimol/L: 15.3418

Surface and Volume Properties
Accessible surface: 516.218	Positive charged surface: 296.294	Negative charged surface: 219.924	Volume: 263.25
Hydrophobic surface: 343.269	Hydrophilic surface: 172.949

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.