MMsINC Database Search


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MMsINC code: MMs02604579

Type: Neutral
Formula: C₁₈H₁₅NO₃

SMILES:

O1c2c(cc(cc2C)C)C(=O)c2cc3c(nc12)CCCC3=O

InChI:

InChI=1/C18H15NO3/c1-9-6-10(2)17-12(7-9)16(21)13-8-11-14(19-18(13)22-17)4-3-5-15(11)20/h6-8H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8083 kcal/mol

Physical Properties
Molecular Weight: 293.322 g/mol	logS: -4.41954	SlogP: 3.55411	Reactive groups: 0

Topological Properties
Globularity: 0.019265	Sterimol/B1: 2.77746	Sterimol/B2: 3.11758	Sterimol/B3: 3.30239
Sterimol/B4: 6.09772	Sterimol/L: 15.7495

Surface and Volume Properties
Accessible surface: 513.562	Positive charged surface: 319.122	Negative charged surface: 194.441	Volume: 275.5
Hydrophobic surface: 410.714	Hydrophilic surface: 102.848

Pharmacophoric Properties
Hydrogen bond donors: 0	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.