MMsINC Database Search


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MMsINC code: MMs03219222

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

o1c2c(cc(OC(=O)C)cc2)c2c1cccc2

InChI:

InChI=1/C14H10O3/c1-9(15)16-10-6-7-14-12(8-10)11-4-2-3-5-13(11)17-14/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7473 kcal/mol

Physical Properties
Molecular Weight: 226.231 g/mol	logS: -5.03041	SlogP: 3.5113	Reactive groups: 0

Topological Properties
Globularity: 0.0190036	Sterimol/B1: 2.81549	Sterimol/B2: 2.94854	Sterimol/B3: 3.04036
Sterimol/B4: 6.02643	Sterimol/L: 14.5674

Surface and Volume Properties
Accessible surface: 434.942	Positive charged surface: 233.632	Negative charged surface: 190.733	Volume: 213
Hydrophobic surface: 380.632	Hydrophilic surface: 54.31

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.