MMsINC Database Search


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MMsINC code: MMs02280659

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

o1c2c(cccc2)c(C(=O)CC)c1-c1ccc(O)cc1

InChI:

InChI=1/C17H14O3/c1-2-14(19)16-13-5-3-4-6-15(13)20-17(16)11-7-9-12(18)10-8-11/h3-10,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3604 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.37748	SlogP: 4.3981	Reactive groups: 0

Topological Properties
Globularity: 0.0299192	Sterimol/B1: 2.19691	Sterimol/B2: 2.78039	Sterimol/B3: 3.50265
Sterimol/B4: 8.68534	Sterimol/L: 14.3761

Surface and Volume Properties
Accessible surface: 491.513	Positive charged surface: 276.221	Negative charged surface: 210.44	Volume: 259.125
Hydrophobic surface: 387.7	Hydrophilic surface: 103.813

Pharmacophoric Properties
Hydrogen bond donors: 1	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.