MMsINC Database Search


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MMsINC code: MMs02961261

Type: Neutral
Formula: C₁₃H₁₄O₂

SMILES:

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

InChI:

InChI=1/C13H14O2/c1-3-10-15-13-8-6-12(7-9-13)5-4-11(2)14/h3-9H,1,10H2,2H3/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7091 kcal/mol

Physical Properties
Molecular Weight: 202.253 g/mol	logS: -2.74958	SlogP: 2.8536	Reactive groups: 1

Topological Properties
Globularity: 0.0136055	Sterimol/B1: 2.13809	Sterimol/B2: 2.54797	Sterimol/B3: 2.63342
Sterimol/B4: 5.94881	Sterimol/L: 16.4788

Surface and Volume Properties
Accessible surface: 460.741	Positive charged surface: 252.442	Negative charged surface: 208.299	Volume: 215.375
Hydrophobic surface: 352.065	Hydrophilic surface: 108.676

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.