MMsINC Database Search


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MMsINC code: MMs01273712

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

Oc1ccccc1\C=C\1/C(C(OC)=O)=C(N(CCCC)C/1=O)C

InChI:

InChI=1/C18H21NO4/c1-4-5-10-19-12(2)16(18(22)23-3)14(17(19)21)11-13-8-6-7-9-15(13)20/h6-9,11,20H,4-5,10H2,1-3H3/b14-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4129 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.76801	SlogP: 2.8649	Reactive groups: 0

Topological Properties
Globularity: 0.0758355	Sterimol/B1: 2.25339	Sterimol/B2: 4.20193	Sterimol/B3: 5.04893
Sterimol/B4: 7.95821	Sterimol/L: 14.6367

Surface and Volume Properties
Accessible surface: 583.303	Positive charged surface: 414.374	Negative charged surface: 168.929	Volume: 309.875
Hydrophobic surface: 466.142	Hydrophilic surface: 117.161

Pharmacophoric Properties
Hydrogen bond donors: 1	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.