MMsINC Database Search


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MMsINC code: MMs02821066

Type: Neutral
Formula: C₁₈H₁₄O₄

SMILES:

o1cc(c2cc(OC(=O)c3ccccc3C)ccc12)C(=O)C

InChI:

InChI=1/C18H14O4/c1-11-5-3-4-6-14(11)18(20)22-13-7-8-17-15(9-13)16(10-21-17)12(2)19/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2247 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -5.73046	SlogP: 4.16302	Reactive groups: 0

Topological Properties
Globularity: 0.0918725	Sterimol/B1: 2.20042	Sterimol/B2: 3.55875	Sterimol/B3: 6.26617
Sterimol/B4: 6.31772	Sterimol/L: 15.8569

Surface and Volume Properties
Accessible surface: 529.612	Positive charged surface: 278.749	Negative charged surface: 245.97	Volume: 278.5
Hydrophobic surface: 460.239	Hydrophilic surface: 69.373

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.