MMsINC Database Search


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MMsINC code: MMs02364606

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

O=C1C23C(CC=CC2)(C(=O)C=C1)C(=O)c1c(cccc1)C3=O

InChI:

InChI=1/C18H12O4/c19-13-7-8-14(20)18-10-4-3-9-17(13,18)15(21)11-5-1-2-6-12(11)16(18)22/h1-8H,9-10H2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6278 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -3.14148	SlogP: 2.0964	Reactive groups: 1

Topological Properties
Globularity: 0.302291	Sterimol/B1: 3.72049	Sterimol/B2: 3.98295	Sterimol/B3: 4.7783
Sterimol/B4: 4.81244	Sterimol/L: 11.1015

Surface and Volume Properties
Accessible surface: 446.172	Positive charged surface: 217.119	Negative charged surface: 229.053	Volume: 259.125
Hydrophobic surface: 317.993	Hydrophilic surface: 128.179

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.