MMsINC Database Search


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MMsINC code: MMs01872257

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

o1c2c(cc1\C=C\C(=O)c1ccccc1O)cccc2

InChI:

InChI=1/C17H12O3/c18-15-7-3-2-6-14(15)16(19)10-9-13-11-12-5-1-4-8-17(12)20-13/h1-11,18H/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8124 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -5.19981	SlogP: 4.0345	Reactive groups: 1

Topological Properties
Globularity: 0.00114232	Sterimol/B1: 2.12376	Sterimol/B2: 2.20565	Sterimol/B3: 4.27474
Sterimol/B4: 4.46339	Sterimol/L: 16.706

Surface and Volume Properties
Accessible surface: 505.684	Positive charged surface: 264.048	Negative charged surface: 236.073	Volume: 254.75
Hydrophobic surface: 428.219	Hydrophilic surface: 77.465

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.