MMsINC Database Search


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MMsINC code: MMs01038873

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1c2c(cc(cc2)C)C(=O)C=C1C(=O)Nc1ccccc1OC

InChI:

InChI=1/C18H15NO4/c1-11-7-8-15-12(9-11)14(20)10-17(23-15)18(21)19-13-5-3-4-6-16(13)22-2/h3-10H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.335 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.30132	SlogP: 3.10132	Reactive groups: 1

Topological Properties
Globularity: 0.0176997	Sterimol/B1: 2.5915	Sterimol/B2: 3.08035	Sterimol/B3: 4.45264
Sterimol/B4: 5.70554	Sterimol/L: 17.0764

Surface and Volume Properties
Accessible surface: 554.242	Positive charged surface: 344.838	Negative charged surface: 209.405	Volume: 290.25
Hydrophobic surface: 464.158	Hydrophilic surface: 90.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.