MMsINC Database Search


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MMsINC code: MMs02666320

Type: Neutral
Formula: C₁₄H₁₄O₄

SMILES:

o1c(ccc1COc1ccc(cc1)C)C(OC)=O

InChI:

InChI=1/C14H14O4/c1-10-3-5-11(6-4-10)17-9-12-7-8-13(18-12)14(15)16-2/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9199 kcal/mol

Physical Properties
Molecular Weight: 246.262 g/mol	logS: -3.9633	SlogP: 3.22002	Reactive groups: 0

Topological Properties
Globularity: 0.051415	Sterimol/B1: 3.27661	Sterimol/B2: 3.72612	Sterimol/B3: 4.02978
Sterimol/B4: 5.23531	Sterimol/L: 16.6955

Surface and Volume Properties
Accessible surface: 507.031	Positive charged surface: 317.705	Negative charged surface: 189.326	Volume: 238.75
Hydrophobic surface: 435.754	Hydrophilic surface: 71.277

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.