MMsINC Database Search


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MMsINC code: MMs02250362

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C(=O)c1ccc(OC)cc1)c1cc(ccc1)C

InChI:

InChI=1/C15H14O3/c1-11-4-3-5-14(10-11)18-15(16)12-6-8-13(17-2)9-7-12/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5228 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -4.02324	SlogP: 3.22282	Reactive groups: 0

Topological Properties
Globularity: 0.053077	Sterimol/B1: 2.24439	Sterimol/B2: 2.47951	Sterimol/B3: 3.98999
Sterimol/B4: 5.32111	Sterimol/L: 16.3784

Surface and Volume Properties
Accessible surface: 492.027	Positive charged surface: 305.041	Negative charged surface: 186.987	Volume: 239.625
Hydrophobic surface: 451.953	Hydrophilic surface: 40.074

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.