MMsINC Database Search


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MMsINC code: MMs02838454

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

O1c2c(C=CC1=O)ccc1oc(cc12)C(C)=C

InChI:

InChI=1/C14H10O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-7H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0615 kcal/mol

Physical Properties
Molecular Weight: 226.231 g/mol	logS: -4.85599	SlogP: 3.3981	Reactive groups: 0

Topological Properties
Globularity: 0.0460424	Sterimol/B1: 2.43629	Sterimol/B2: 4.38337	Sterimol/B3: 4.55541
Sterimol/B4: 5.16785	Sterimol/L: 13.6684

Surface and Volume Properties
Accessible surface: 438.333	Positive charged surface: 232.781	Negative charged surface: 199.415	Volume: 213
Hydrophobic surface: 331.333	Hydrophilic surface: 107

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.