MMsINC Database Search


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MMsINC code: MMs02310712

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

OC(C(O)=O)(c1c2c(ccc1)cccc2)c1ccccc1

InChI:

InChI=1/C18H14O3/c19-17(20)18(21,14-9-2-1-3-10-14)16-12-6-8-13-7-4-5-11-15(13)16/h1-12,21H,(H,19,20)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.836 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -4.79752	SlogP: 3.4718	Reactive groups: 0

Topological Properties
Globularity: 0.250271	Sterimol/B1: 3.21877	Sterimol/B2: 3.62746	Sterimol/B3: 5.3773
Sterimol/B4: 6.77516	Sterimol/L: 11.3989

Surface and Volume Properties
Accessible surface: 474.758	Positive charged surface: 248.513	Negative charged surface: 219.282	Volume: 264.25
Hydrophobic surface: 371.518	Hydrophilic surface: 103.24

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02310713
NCID-ZINC01675358