MMsINC Database Search


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MMsINC code: MMs03767920

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O=C1c2c3c([nH]c2CC(C)C1C(OC)=O)-c1c(cccc1)C3=O

InChI:

InChI=1/C18H15NO4/c1-8-7-11-13(17(21)12(8)18(22)23-2)14-15(19-11)9-5-3-4-6-10(9)16(14)20/h3-6,8,12,19H,7H2,1-2H3/t8-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0968 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.17393	SlogP: 2.39017	Reactive groups: 0

Topological Properties
Globularity: 0.0195884	Sterimol/B1: 2.47721	Sterimol/B2: 2.85588	Sterimol/B3: 3.07569
Sterimol/B4: 6.68378	Sterimol/L: 16.2892

Surface and Volume Properties
Accessible surface: 520.667	Positive charged surface: 326.469	Negative charged surface: 194.198	Volume: 285.875
Hydrophobic surface: 364.326	Hydrophilic surface: 156.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.