MMsINC Database Search


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MMsINC code: MMs00004458

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(C)c1cc(O)c(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3563 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.14612	SlogP: 2.6318	Reactive groups: 0

Topological Properties
Globularity: 0.114391	Sterimol/B1: 3.41156	Sterimol/B2: 3.51381	Sterimol/B3: 4.18285
Sterimol/B4: 4.82448	Sterimol/L: 14.4957

Surface and Volume Properties
Accessible surface: 447.987	Positive charged surface: 271.267	Negative charged surface: 176.719	Volume: 221.25
Hydrophobic surface: 364.731	Hydrophilic surface: 83.256

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.