MMsINC Database Search


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MMsINC code: MMs02319727

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

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

InChI:

InChI=1/C14H14O4/c1-3-9-17-13(15)11-5-7-12(8-6-11)14(16)18-10-4-2/h3-8H,1-2,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5647 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.1408	SlogP: 2.3722	Reactive groups: 0

Topological Properties
Globularity: 0.0139753	Sterimol/B1: 2.23917	Sterimol/B2: 2.48339	Sterimol/B3: 3.10498
Sterimol/B4: 6.41105	Sterimol/L: 17.3781

Surface and Volume Properties
Accessible surface: 515.996	Positive charged surface: 292.861	Negative charged surface: 223.135	Volume: 243.375
Hydrophobic surface: 317.285	Hydrophilic surface: 198.711

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.