MMsINC Database Search


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MMsINC code: MMs00001787

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(CCc1ccccc1)c1cc2[nH]c(cc2cc1)C(O)=O

InChI:

InChI=1/C17H15NO3/c19-17(20)16-10-13-6-7-14(11-15(13)18-16)21-9-8-12-4-2-1-3-5-12/h1-7,10-11,18H,8-9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8928 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.67685	SlogP: 3.48757	Reactive groups: 0

Topological Properties
Globularity: 0.0363804	Sterimol/B1: 3.28245	Sterimol/B2: 3.6171	Sterimol/B3: 3.61949
Sterimol/B4: 4.63619	Sterimol/L: 18.5251

Surface and Volume Properties
Accessible surface: 538.177	Positive charged surface: 299.162	Negative charged surface: 233.047	Volume: 271
Hydrophobic surface: 403.257	Hydrophilic surface: 134.92

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00001788
ACDBLOCKS-ZINC03748724